N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide

C19H18ClNO — CID 90548466

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO/c20-18-12-4-10-17(15-18)11-6-14-21-19(22)13-5-9-16-7-2-1-3-8-16/h1-4,7-8,10,12,15H,5,9,13-14H2,(H,21,22)
InChIKeyZMCWFYSMIHHJMX-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.83
Rot. Bonds5

About N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide

N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide (PubChem CID 90548466) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
PubChem CID90548466
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO/c20-18-12-4-10-17(15-18)11-6-14-21-19(22)13-5-9-16-7-2-1-3-8-16/h1-4,7-8,10,12,15H,5,9,13-14H2,(H,21,22)
InChIKeyZMCWFYSMIHHJMX-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830
3-(3-chlorophenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 23627864
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90548339
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide
CID 168894830

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide (CID 90548466) is N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide?
The InChIKey is ZMCWFYSMIHHJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-18-12-4-10-17(15-18)11-6-14-21-19(22)13-5-9-16-7-2-1-3-8-16/h1-4,7-8,10,12,15H,5,9,13-14H2,(H,21,22).
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide has a molecular weight of 311.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide is sourced from PubChem (CID 90548466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).