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

C17H20ClNO2 — CID 106828211

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2C#CCO)CCCCC1
InChIInChI=1S/C17H20ClNO2/c1-17(9-3-2-4-10-17)16(21)19-15-12-14(18)8-7-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21)
InChIKeySGIYSTPKSLVRSP-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.59
Rot. Bonds2

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

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828211) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828211
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2C#CCO)CCCCC1
InChIInChI=1S/C17H20ClNO2/c1-17(9-3-2-4-10-17)16(21)19-15-12-14(18)8-7-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21)
InChIKeySGIYSTPKSLVRSP-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.59
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-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
CID 106828212
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828189
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 81267896
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81287490
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
CID 82766741
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
5-chloro-N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81263366
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 81268033
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (CID 106828211) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)Nc2cc(Cl)ccc2C#CCO)CCCCC1.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is SGIYSTPKSLVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-17(9-3-2-4-10-17)16(21)19-15-12-14(18)8-7-13(15)6-5-11-20/h7-8,12,20H,2-4,9-11H2,1H3,(H,19,21).
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 305.81 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).