3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium

C21H25ClN3O2+ — CID 7263753

IUPAC3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/p+1/b19-15+
InChIKeyPNLUPCFFNSNUEG-XDJHFCHBSA-O
MW386.90 g/mol
LogP1.76
Rot. Bonds8

About 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium

3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 7263753) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID7263753
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/p+1/b19-15+
InChIKeyPNLUPCFFNSNUEG-XDJHFCHBSA-O
XLogP1.76
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium (CID 7263753) is 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is PNLUPCFFNSNUEG-XDJHFCHBSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/p+1/b19-15+.
What are the key properties of 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium?
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 386.90 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7263753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).