2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide

C22H22ClN3O3 — CID 7911899

IUPAC2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-12-6-11-25-21(27)17(15-24)13-16-7-5-8-18(14-16)26-22(28)19-9-3-4-10-20(19)23/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,25,27)(H,26,28)/b17-13+
InChIKeyNTFRWLUSGFIRBA-GHRIWEEISA-N
MW411.89 g/mol
LogP4.04
Rot. Bonds9

About 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 7911899) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID7911899
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-12-6-11-25-21(27)17(15-24)13-16-7-5-8-18(14-16)26-22(28)19-9-3-4-10-20(19)23/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,25,27)(H,26,28)/b17-13+
InChIKeyNTFRWLUSGFIRBA-GHRIWEEISA-N
XLogP4.04
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911773
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
CID 7912001
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
2-chloro-N-[3-[(3-ethoxypropylamino)methyl]phenyl]benzamide
CID 27654549
2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
CID 3901956
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108833942
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide (CID 7911899) is 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide is CCOCCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is NTFRWLUSGFIRBA-GHRIWEEISA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-29-12-6-11-25-21(27)17(15-24)13-16-7-5-8-18(14-16)26-22(28)19-9-3-4-10-20(19)23/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,25,27)(H,26,28)/b17-13+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 411.89 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 7911899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).