4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide

C16H12Cl2N2O — CID 81292464

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-13-4-1-5-14(10-13)20-16(21)12-7-6-11(3-2-8-19)15(18)9-12/h1,4-7,9-10H,8,19H2,(H,20,21)
InChIKeyFWYWPMHGFXRWRU-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.56
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide (PubChem CID 81292464) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
PubChem CID81292464
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-13-4-1-5-14(10-13)20-16(21)12-7-6-11(3-2-8-19)15(18)9-12/h1,4-7,9-10H,8,19H2,(H,20,21)
InChIKeyFWYWPMHGFXRWRU-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 81295664
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-amino-3,5-dichloro-N-(3-chlorophenyl)benzamide
CID 82832479
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
3-amino-4,5-dichloro-N-(3-chlorophenyl)benzamide
CID 61090012
4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116787631
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-fluoro-2-pyridinyl)benzamide
CID 81294398
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
CID 60812705
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide (CID 81292464) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide is NCC#Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide?
The InChIKey is FWYWPMHGFXRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-13-4-1-5-14(10-13)20-16(21)12-7-6-11(3-2-8-19)15(18)9-12/h1,4-7,9-10H,8,19H2,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide has a molecular weight of 319.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide is sourced from PubChem (CID 81292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).