tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate

C83H128N14O16 — CID 157349750

IUPACtert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN)CC1.CC(C)(C)OC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/2C21H29N3O4.C20H27N3O4.C12H25N3O2.C9H18N2O2/c2*1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-17-15-19(25)27-18-8-5-4-7-16(17)18;1-20(2,3)27-19(26)22-13-11-21(12-14-22)9-6-10-23-17(24)15-7-4-5-8-16(15)18(23)25;1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2*4-5,7-8,15,22H,6,9-14H2,1-3H3;4-5,7-8H,6,9-14H2,1-3H3;4-10,13H2,1-3H3;10H,4-7H2,1-3H3
InChIKeyBHJSJJYEJRYHIL-UHFFFAOYSA-N
MW1578.02 g/mol
LogP10.24
Rot. Bonds17

About tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate

tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate (PubChem CID 157349750) has the molecular formula C83H128N14O16 and a molecular weight of 1578.02 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate
PubChem CID157349750
Molecular FormulaC83H128N14O16
Molecular Weight1578.02 g/mol
Exact Mass1576.96
IUPAC Nametert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN)CC1.CC(C)(C)OC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/2C21H29N3O4.C20H27N3O4.C12H25N3O2.C9H18N2O2/c2*1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-17-15-19(25)27-18-8-5-4-7-16(17)18;1-20(2,3)27-19(26)22-13-11-21(12-14-22)9-6-10-23-17(24)15-7-4-5-8-16(15)18(23)25;1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2*4-5,7-8,15,22H,6,9-14H2,1-3H3;4-5,7-8H,6,9-14H2,1-3H3;4-10,13H2,1-3H3;10H,4-7H2,1-3H3
InChIKeyBHJSJJYEJRYHIL-UHFFFAOYSA-N
XLogP10.24
TPSA320.57 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.02
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate with MolForge

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342449
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate (CID 157349750) is tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCN)CC1.CC(C)(C)OC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCN(CCCNc2cc(=O)oc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate?
The InChIKey is BHJSJJYEJRYHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N3O4.C20H27N3O4.C12H25N3O2.C9H18N2O2/c2*1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-17-15-19(25)27-18-8-5-4-7-16(17)18;1-20(2,3)27-19(26)22-13-11-21(12-14-22)9-6-10-23-17(24)15-7-4-5-8-16(15)18(23)25;1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2*4-5,7-8,15,22H,6,9-14H2,1-3H3;4-5,7-8H,6,9-14H2,1-3H3;4-10,13H2,1-3H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate?
tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate has a molecular weight of 1578.02 g/mol, XLogP of 10.24, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 157349750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).