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

C20H21ClN2O2 — CID 17201182

IUPACN-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-3-14(2)22-20(25)16-8-11-17(12-9-16)23-19(24)13-10-15-6-4-5-7-18(15)21/h4-14H,3H2,1-2H3,(H,22,25)(H,23,24)/b13-10+
InChIKeyLUTKXEFMWRGWDO-JLHYYAGUSA-N
MW356.85 g/mol
LogP4.52
Rot. Bonds6

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

N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17201182) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17201182
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-3-14(2)22-20(25)16-8-11-17(12-9-16)23-19(24)13-10-15-6-4-5-7-18(15)21/h4-14H,3H2,1-2H3,(H,22,25)(H,23,24)/b13-10+
InChIKeyLUTKXEFMWRGWDO-JLHYYAGUSA-N
XLogP4.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(butan-2-ylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4691421
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-chlorobenzamide
CID 17201202
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229720
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 4507600
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide (CID 17201182) is N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide is CCC(C)NC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is LUTKXEFMWRGWDO-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-3-14(2)22-20(25)16-8-11-17(12-9-16)23-19(24)13-10-15-6-4-5-7-18(15)21/h4-14H,3H2,1-2H3,(H,22,25)(H,23,24)/b13-10+.
What are the key properties of N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 356.85 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).