N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide

C21H22ClN3O3 — CID 4507600

IUPACN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14(2)13-20(27)23-17-10-7-16(8-11-17)21(28)25-24-19(26)12-9-15-5-3-4-6-18(15)22/h3-12,14H,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyLRJOZBJABYRKMX-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide

N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 4507600) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
PubChem CID4507600
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14(2)13-20(27)23-17-10-7-16(8-11-17)21(28)25-24-19(26)12-9-15-5-3-4-6-18(15)22/h3-12,14H,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyLRJOZBJABYRKMX-UHFFFAOYSA-N
XLogP3.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 6134644
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
N-[4-[[(2,2-diphenylacetyl)amino]carbamoyl]phenyl]-3-methylbutanamide
CID 5227742
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide (CID 4507600) is N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide?
The InChIKey is LRJOZBJABYRKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14(2)13-20(27)23-17-10-7-16(8-11-17)21(28)25-24-19(26)12-9-15-5-3-4-6-18(15)22/h3-12,14H,13H2,1-2H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide?
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 399.88 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 4507600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).