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

C19H18ClN3O4 — CID 3843470

IUPACN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18ClN3O4/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-18(24)10-4-13-3-9-16(20)17(11-13)23(26)27/h3-12H,1-2H3,(H,21,24)(H,22,25)
InChIKeyHQEYNMKCMUNTTG-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.49
Rot. Bonds6

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

N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide (PubChem CID 3843470) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
PubChem CID3843470
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC NameN-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18ClN3O4/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-18(24)10-4-13-3-9-16(20)17(11-13)23(26)27/h3-12H,1-2H3,(H,21,24)(H,22,25)
InChIKeyHQEYNMKCMUNTTG-UHFFFAOYSA-N
XLogP4.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.49
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-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509492
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide (CID 3843470) is N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide?
The InChIKey is HQEYNMKCMUNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-12(2)19(25)22-15-7-5-14(6-8-15)21-18(24)10-4-13-3-9-16(20)17(11-13)23(26)27/h3-12H,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide?
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide has a molecular weight of 387.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 3843470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).