tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate

C45H60N8O5 — CID 159168289

IUPACtert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCN)c1cccc2c1[nH]c(=O)n2Cc1ccccc1.CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3)c2N)CC1
InChIInChI=1S/C23H30N4O3.C22H30N4O2/c1-23(2,3)30-20(28)12-14-26(15-13-24)18-10-7-11-19-21(18)25-22(29)27(19)16-17-8-5-4-6-9-17;1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-11-7-10-18(20(19)23)24-16-17-8-5-4-6-9-17/h4-11H,12-16,24H2,1-3H3,(H,25,29);4-11,24H,12-16,23H2,1-3H3
InChIKeyKLIWMRDETUARFC-UHFFFAOYSA-N
MW793.03 g/mol
LogP6.81
Rot. Bonds12

About tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate

tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate (PubChem CID 159168289) has the molecular formula C45H60N8O5 and a molecular weight of 793.03 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate
PubChem CID159168289
Molecular FormulaC45H60N8O5
Molecular Weight793.03 g/mol
Exact Mass792.47
IUPAC Nametert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCN)c1cccc2c1[nH]c(=O)n2Cc1ccccc1.CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3)c2N)CC1
InChIInChI=1S/C23H30N4O3.C22H30N4O2/c1-23(2,3)30-20(28)12-14-26(15-13-24)18-10-7-11-19-21(18)25-22(29)27(19)16-17-8-5-4-6-9-17;1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-11-7-10-18(20(19)23)24-16-17-8-5-4-6-9-17/h4-11H,12-16,24H2,1-3H3,(H,25,29);4-11,24H,12-16,23H2,1-3H3
InChIKeyKLIWMRDETUARFC-UHFFFAOYSA-N
XLogP6.81
TPSA164.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-[2-(aminomethyl)-3-(benzylamino)-6-fluorophenyl]piperazine-1-carboxylate;tert-butyl 4-(1-benzyl-6-fluoro-2-oxo-3,4-dihydroquinazolin-5-yl)piperazine-1-carboxylate;carbonyl dichloride
CID 159637931
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
tert-butyl 4-(3-benzyl-1H-indol-7-yl)piperazine-1-carboxylate
CID 91301796
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate?
The IUPAC name of tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate (CID 159168289) is tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate.
What is the SMILES notation for tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate?
The canonical SMILES for tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate is CC(C)(C)OC(=O)CCN(CCN)c1cccc2c1[nH]c(=O)n2Cc1ccccc1.CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccccc3)c2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate?
The InChIKey is KLIWMRDETUARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.C22H30N4O2/c1-23(2,3)30-20(28)12-14-26(15-13-24)18-10-7-11-19-21(18)25-22(29)27(19)16-17-8-5-4-6-9-17;1-22(2,3)28-21(27)26-14-12-25(13-15-26)19-11-7-10-18(20(19)23)24-16-17-8-5-4-6-9-17/h4-11H,12-16,24H2,1-3H3,(H,25,29);4-11,24H,12-16,23H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate?
tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate has a molecular weight of 793.03 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-3-(benzylamino)phenyl]piperazine-1-carboxylate;tert-butyl 3-[2-aminoethyl-(1-benzyl-2-oxo-3H-benzimidazol-4-yl)amino]propanoate is sourced from PubChem (CID 159168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).