N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide

C25H24N2O2 — CID 1205556

IUPACN-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(2)22(26-24(28)21-16-10-5-11-17-21)25(29)27-23(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,23H,1-2H3,(H,26,28)(H,27,29)
InChIKeyTWGCQPLPXPDQIX-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.62
Rot. Bonds6

About N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide

N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide (PubChem CID 1205556) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
PubChem CID1205556
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC NameN-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(2)22(26-24(28)21-16-10-5-11-17-21)25(29)27-23(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,23H,1-2H3,(H,26,28)(H,27,29)
InChIKeyTWGCQPLPXPDQIX-UHFFFAOYSA-N
XLogP4.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.62
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

N-(benzhydrylcarbamoyl)benzamide
CID 2850647
N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 739165
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-[(4-hydroxyphenyl)-phenylmethyl]benzamide
CID 135070955
N-methylbenzamide
CID 11954
N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
N-(propan-2-ylcarbamoyl)benzamide
CID 2986554
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
N-methylbenzamide;molecular hydrogen
CID 142972595
lithium;hydride;N-methylbenzamide
CID 173287348

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The IUPAC name of N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide (CID 1205556) is N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The canonical SMILES for N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide is CC(C)=C(NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
The InChIKey is TWGCQPLPXPDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18(2)22(26-24(28)21-16-10-5-11-17-21)25(29)27-23(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,23H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide?
N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide has a molecular weight of 384.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzhydrylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide is sourced from PubChem (CID 1205556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).