N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide

C16H18ClNO2 — CID 107181329

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
SMILESCC1CCCC1C(=O)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C16H18ClNO2/c1-11-4-2-6-13(11)16(20)18-15-10-12(5-3-9-19)7-8-14(15)17/h7-8,10-11,13,19H,2,4,6,9H2,1H3,(H,18,20)
InChIKeyAYTCUHGOJHWESP-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.06
Rot. Bonds2

About N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide (PubChem CID 107181329) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
PubChem CID107181329
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
SMILESCC1CCCC1C(=O)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C16H18ClNO2/c1-11-4-2-6-13(11)16(20)18-15-10-12(5-3-9-19)7-8-14(15)17/h7-8,10-11,13,19H,2,4,6,9H2,1H3,(H,18,20)
InChIKeyAYTCUHGOJHWESP-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.06
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

N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181275
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
N-(5-carbamothioyl-2-chlorophenyl)-2-methylcyclopentane-1-carboxamide
CID 107178798
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181295
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopentane-1-carboxamide
CID 107181332
N-(2-bromo-3-chlorophenyl)-2-methylcyclopentane-1-carboxamide
CID 103578301
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181380
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
CID 81450919

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide (CID 107181329) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide is CC1CCCC1C(=O)Nc1cc(C#CCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide?
The InChIKey is AYTCUHGOJHWESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-11-4-2-6-13(11)16(20)18-15-10-12(5-3-9-19)7-8-14(15)17/h7-8,10-11,13,19H,2,4,6,9H2,1H3,(H,18,20).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 107181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).