3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide

C21H22ClN3O — CID 142517695

IUPAC3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
SMILESC/C=C(\C=N/C(NC(=O)c1cccc(Cl)c1)=C(\C)CC)c1ccccn1
InChIInChI=1S/C21H22ClN3O/c1-4-15(3)20(25-21(26)17-9-8-10-18(22)13-17)24-14-16(5-2)19-11-6-7-12-23-19/h5-14H,4H2,1-3H3,(H,25,26)/b16-5+,20-15-,24-14-
InChIKeyWFVXJLFRIIBODX-GHMRPNOXSA-N
MW367.88 g/mol
LogP5.28
Rot. Bonds6

About 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide

3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide (PubChem CID 142517695) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
PubChem CID142517695
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
SMILESC/C=C(\C=N/C(NC(=O)c1cccc(Cl)c1)=C(\C)CC)c1ccccn1
InChIInChI=1S/C21H22ClN3O/c1-4-15(3)20(25-21(26)17-9-8-10-18(22)13-17)24-14-16(5-2)19-11-6-7-12-23-19/h5-14H,4H2,1-3H3,(H,25,26)/b16-5+,20-15-,24-14-
InChIKeyWFVXJLFRIIBODX-GHMRPNOXSA-N
XLogP5.28
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
CID 142517519
3-chloro-N-(3-oxobutanoyl)benzamide
CID 86030808
(3Z,5Z,7E)-3-methyl-7-pyridin-2-ylnona-3,5,7-trien-4-amine
CID 142517601
3-[(3-chlorophenyl)sulfamoyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 6236397
4-methoxy-N-[(Z)-3-methyl-1-[(Z)-1-pyridin-2-ylprop-1-enyl]iminopent-2-en-2-yl]benzamide
CID 142517634
3-bromo-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 5414676
N-[(3-chlorophenyl)-pyridin-2-ylmethylidene]hydroxylamine
CID 142699149
(Z,Z)-N-(methylideneamino)-2-pyridin-2-ylbut-2-en-1-imine
CID 155726107
3-chloro-N-(2-ethoxy-3-pyridinyl)benzamide
CID 34958850
3,4-dichloro-N-[1-(3-chlorophenyl)propylideneamino]benzamide
CID 4256209
3,4-dichloro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 773914
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The IUPAC name of 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide (CID 142517695) is 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide is C/C=C(\C=N/C(NC(=O)c1cccc(Cl)c1)=C(\C)CC)c1ccccn1.
What is the InChIKey of 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The InChIKey is WFVXJLFRIIBODX-GHMRPNOXSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-4-15(3)20(25-21(26)17-9-8-10-18(22)13-17)24-14-16(5-2)19-11-6-7-12-23-19/h5-14H,4H2,1-3H3,(H,25,26)/b16-5+,20-15-,24-14-.
What are the key properties of 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide has a molecular weight of 367.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide is sourced from PubChem (CID 142517695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).