N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide

C16H13ClN2O2 — CID 141166419

IUPACN-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide
SMILESNC(=O)C(NC(=O)c1ccccc1)=C(Cl)c1ccccc1
InChIInChI=1S/C16H13ClN2O2/c17-13(11-7-3-1-4-8-11)14(15(18)20)19-16(21)12-9-5-2-6-10-12/h1-10H,(H2,18,20)(H,19,21)
InChIKeyHCRCOWIDUHWVDU-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.51
Rot. Bonds4

About N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide

N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide (PubChem CID 141166419) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide
PubChem CID141166419
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC NameN-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide
SMILESNC(=O)C(NC(=O)c1ccccc1)=C(Cl)c1ccccc1
InChIInChI=1S/C16H13ClN2O2/c17-13(11-7-3-1-4-8-11)14(15(18)20)19-16(21)12-9-5-2-6-10-12/h1-10H,(H2,18,20)(H,19,21)
InChIKeyHCRCOWIDUHWVDU-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.51
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

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CID 157303801
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CID 6172710
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
N-carbamothioylbenzamide;naphthalene
CID 20980035
N-methylbenzamide
CID 11954
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
(E)-2-benzamidobut-2-enoic acid
CID 15472529
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
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Lithium benzoate, 99%
CID 57451198

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide?
The IUPAC name of N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide (CID 141166419) is N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide.
What is the SMILES notation for N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide?
The canonical SMILES for N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide is NC(=O)C(NC(=O)c1ccccc1)=C(Cl)c1ccccc1.
What is the InChIKey of N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide?
The InChIKey is HCRCOWIDUHWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-13(11-7-3-1-4-8-11)14(15(18)20)19-16(21)12-9-5-2-6-10-12/h1-10H,(H2,18,20)(H,19,21).
What are the key properties of N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide?
N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide has a molecular weight of 300.75 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-chloro-3-oxo-1-phenylprop-1-en-2-yl)benzamide is sourced from PubChem (CID 141166419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).