(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate

C16H16ClN3O4 — CID 7827117

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-10(19)13(8-18)14(21)9-24-15(22)6-7-20-16(23)11-2-4-12(17)5-3-11/h2-5,13,19H,6-7,9H2,1H3,(H,20,23)/b19-10+
InChIKeyQMPNMCJUMRKAHI-VXLYETTFSA-N
MW349.77 g/mol
LogP1.75
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate

(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7827117) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7827117
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-10(19)13(8-18)14(21)9-24-15(22)6-7-20-16(23)11-2-4-12(17)5-3-11/h2-5,13,19H,6-7,9H2,1H3,(H,20,23)/b19-10+
InChIKeyQMPNMCJUMRKAHI-VXLYETTFSA-N
XLogP1.75
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827771
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827357
[2-(cyclopropylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827370
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate (CID 7827117) is (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is QMPNMCJUMRKAHI-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-10(19)13(8-18)14(21)9-24-15(22)6-7-20-16(23)11-2-4-12(17)5-3-11/h2-5,13,19H,6-7,9H2,1H3,(H,20,23)/b19-10+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate?
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 349.77 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7827117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).