N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C18H17ClN2O2 — CID 2188593

IUPACN-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12-3-7-14(8-4-12)17(22)21-16(18(23)20-2)11-13-5-9-15(19)10-6-13/h3-11H,1-2H3,(H,20,23)(H,21,22)/b16-11+
InChIKeyYORUFIBQWUELRQ-LFIBNONCSA-N
MW328.80 g/mol
LogP3.17
Rot. Bonds4

About N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2188593) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2188593
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12-3-7-14(8-4-12)17(22)21-16(18(23)20-2)11-13-5-9-15(19)10-6-13/h3-11H,1-2H3,(H,20,23)(H,21,22)/b16-11+
InChIKeyYORUFIBQWUELRQ-LFIBNONCSA-N
XLogP3.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.17
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

(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
2,4-dichloro-N-[(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 27396130
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 41031408
N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2302588
N-[(E)-3-(methylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 1284675
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2188593) is N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is YORUFIBQWUELRQ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12-3-7-14(8-4-12)17(22)21-16(18(23)20-2)11-13-5-9-15(19)10-6-13/h3-11H,1-2H3,(H,20,23)(H,21,22)/b16-11+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 328.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).