N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

C18H21NO2 — CID 107578019

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)C2C3CCCCC32)c1
InChIInChI=1S/C18H21NO2/c1-12-9-13(5-4-8-20)11-14(10-12)19-18(21)17-15-6-2-3-7-16(15)17/h9-11,15-17,20H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyUGDHGIGAZKEQIV-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.71
Rot. Bonds2

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 107578019) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID107578019
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cc(C#CCO)cc(NC(=O)C2C3CCCCC32)c1
InChIInChI=1S/C18H21NO2/c1-12-9-13(5-4-8-20)11-14(10-12)19-18(21)17-15-6-2-3-7-16(15)17/h9-11,15-17,20H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyUGDHGIGAZKEQIV-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.71
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-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxolane-2-carboxamide
CID 107577719
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107577993
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82746849
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclohexanesulfonamide
CID 107579037
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 82766659
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 107577890
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide
CID 107578011
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylpyrazole-4-carboxamide
CID 107578036
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 107578019) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is Cc1cc(C#CCO)cc(NC(=O)C2C3CCCCC32)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is UGDHGIGAZKEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-9-13(5-4-8-20)11-14(10-12)19-18(21)17-15-6-2-3-7-16(15)17/h9-11,15-17,20H,2-3,6-8H2,1H3,(H,19,21).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 283.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 107578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).