N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide

C20H21ClN2O2 — CID 17197071

IUPACN-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b12-9+
InChIKeyTVWNLYGHTCCCJJ-FMIVXFBMSA-N
MW356.85 g/mol
LogP4.52
Rot. Bonds7

About N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide

N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17197071) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17197071
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b12-9+
InChIKeyTVWNLYGHTCCCJJ-FMIVXFBMSA-N
XLogP4.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
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

N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560
N-(3-ethoxypropyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 55801583
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide (CID 17197071) is N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide is CCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is TVWNLYGHTCCCJJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b12-9+.
What are the key properties of N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide?
N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 356.85 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17197071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).