N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide

C17H22ClNO — CID 90548362

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO/c1-3-7-15(8-4-2)17(20)19-12-6-10-14-9-5-11-16(18)13-14/h5,9,11,13,15H,3-4,7-8,12H2,1-2H3,(H,19,20)
InChIKeyFENPJYYOPUSSPC-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.02
Rot. Bonds6

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

N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide (PubChem CID 90548362) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
PubChem CID90548362
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO/c1-3-7-15(8-4-2)17(20)19-12-6-10-14-9-5-11-16(18)13-14/h5,9,11,13,15H,3-4,7-8,12H2,1-2H3,(H,19,20)
InChIKeyFENPJYYOPUSSPC-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90548538
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide (CID 90548362) is N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide is CCCC(CCC)C(=O)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide?
The InChIKey is FENPJYYOPUSSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-3-7-15(8-4-2)17(20)19-12-6-10-14-9-5-11-16(18)13-14/h5,9,11,13,15H,3-4,7-8,12H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide has a molecular weight of 291.82 g/mol, XLogP of 4.02, 6 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]-2-propylpentanamide is sourced from PubChem (CID 90548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).