3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C17H21ClN2O3 — CID 55355112

IUPAC3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCC#N
InChIInChI=1S/C17H21ClN2O3/c1-12(2)11-15(17(22)23-10-4-3-9-19)20-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyIIDZFEREHZRFSO-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.33
Rot. Bonds8

About 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 55355112) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID55355112
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCC#N
InChIInChI=1S/C17H21ClN2O3/c1-12(2)11-15(17(22)23-10-4-3-9-19)20-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyIIDZFEREHZRFSO-UHFFFAOYSA-N
XLogP3.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
4-chloro-N-[(2R)-1-(3-methoxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 35513680
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648812
[2-(methylcarbamoylamino)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351586
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 7169258
4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 9260032
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
(6-chloro-3-pyridinyl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 43049522
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 55355112) is 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is IIDZFEREHZRFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-12(2)11-15(17(22)23-10-4-3-9-19)20-16(21)13-5-7-14(18)8-6-13/h5-8,12,15H,3-4,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 336.82 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 55355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).