tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate

C21H30N4O5 — CID 90333714

IUPACtert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(OC(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C21H30N4O5/c1-6-18(26)23-17-13-15(7-8-16(17)22)29-14(2)19(27)24-9-11-25(12-10-24)20(28)30-21(3,4)5/h6-8,13-14H,1,9-12,22H2,2-5H3,(H,23,26)
InChIKeyPOGCSGPWZHNUAA-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate (PubChem CID 90333714) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate
PubChem CID90333714
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(OC(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C21H30N4O5/c1-6-18(26)23-17-13-15(7-8-16(17)22)29-14(2)19(27)24-9-11-25(12-10-24)20(28)30-21(3,4)5/h6-8,13-14H,1,9-12,22H2,2-5H3,(H,23,26)
InChIKeyPOGCSGPWZHNUAA-UHFFFAOYSA-N
XLogP2.24
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate
CID 123405182
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate (CID 90333714) is tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate is C=CC(=O)Nc1cc(OC(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate?
The InChIKey is POGCSGPWZHNUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-6-18(26)23-17-13-15(7-8-16(17)22)29-14(2)19(27)24-9-11-25(12-10-24)20(28)30-21(3,4)5/h6-8,13-14H,1,9-12,22H2,2-5H3,(H,23,26).
What are the key properties of tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90333714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).