N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

C18H18N2O3 — CID 889716

IUPACN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2C)C(N)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12-5-3-4-6-15(12)18(22)20-16(17(19)21)11-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeySHHVCZWDSPCDAJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.26
Rot. Bonds5

About N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide

N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 889716) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
PubChem CID889716
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2C)C(N)=O)cc1
InChIInChI=1S/C18H18N2O3/c1-12-5-3-4-6-15(12)18(22)20-16(17(19)21)11-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H2,19,21)(H,20,22)
InChIKeySHHVCZWDSPCDAJ-UHFFFAOYSA-N
XLogP2.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 40621986
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
prop-2-enyl (Z)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 2247969
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
(E)-3-(4-chlorophenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
CID 2190329
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-(3-amino-3-oxo-1-phenylprop-1-en-2-yl)-2-iodobenzamide
CID 2925592
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide (CID 889716) is N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is COc1ccc(C=C(NC(=O)c2ccccc2C)C(N)=O)cc1.
What is the InChIKey of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
The InChIKey is SHHVCZWDSPCDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-5-3-4-6-15(12)18(22)20-16(17(19)21)11-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide?
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 310.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 889716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).