N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide

C19H18ClN3O4 — CID 3380816

IUPACN-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18ClN3O4/c1-2-4-18(24)21-14-8-9-16(20)17(12-14)22-19(25)10-7-13-5-3-6-15(11-13)23(26)27/h3,5-12H,2,4H2,1H3,(H,21,24)(H,22,25)
InChIKeyNWWQOXLDECHCKC-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.64
Rot. Bonds7

About N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide

N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide (PubChem CID 3380816) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
PubChem CID3380816
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC NameN-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18ClN3O4/c1-2-4-18(24)21-14-8-9-16(20)17(12-14)22-19(25)10-7-13-5-3-6-15(11-13)23(26)27/h3,5-12H,2,4H2,1H3,(H,21,24)(H,22,25)
InChIKeyNWWQOXLDECHCKC-UHFFFAOYSA-N
XLogP4.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4509014
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide (CID 3380816) is N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide?
The InChIKey is NWWQOXLDECHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-2-4-18(24)21-14-8-9-16(20)17(12-14)22-19(25)10-7-13-5-3-6-15(11-13)23(26)27/h3,5-12H,2,4H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide?
N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide has a molecular weight of 387.82 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide is sourced from PubChem (CID 3380816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).