(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide

C24H24ClN3O3 — CID 10181591

IUPAC(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)NCCCN1CC(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H24ClN3O3/c1-31-22-9-3-17(14-26)13-19(22)6-10-23(29)27-11-2-12-28-15-20(16-28)24(30)18-4-7-21(25)8-5-18/h3-10,13,20H,2,11-12,15-16H2,1H3,(H,27,29)/b10-6+
InChIKeyQTWPLCHXWKVRMS-UXBLZVDNSA-N
MW437.93 g/mol
LogP3.55
Rot. Bonds9

About (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide

(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (PubChem CID 10181591) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
PubChem CID10181591
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)NCCCN1CC(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H24ClN3O3/c1-31-22-9-3-17(14-26)13-19(22)6-10-23(29)27-11-2-12-28-15-20(16-28)24(30)18-4-7-21(25)8-5-18/h3-10,13,20H,2,11-12,15-16H2,1H3,(H,27,29)/b10-6+
InChIKeyQTWPLCHXWKVRMS-UXBLZVDNSA-N
XLogP3.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 57355835
(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
CID 60531459
3-(5-chloro-2-methoxyphenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]prop-2-enamide
CID 55961666
1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
CID 56547786
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
(E)-3-(5-cyano-2-methoxyphenyl)-N-[(2R)-4-[3-(4-fluorophenoxy)azetidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 10206937
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (CID 10181591) is (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide is COc1ccc(C#N)cc1/C=C/C(=O)NCCCN1CC(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The InChIKey is QTWPLCHXWKVRMS-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-31-22-9-3-17(14-26)13-19(22)6-10-23(29)27-11-2-12-28-15-20(16-28)24(30)18-4-7-21(25)8-5-18/h3-10,13,20H,2,11-12,15-16H2,1H3,(H,27,29)/b10-6+.
What are the key properties of (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide has a molecular weight of 437.93 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).