N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide

C13H22ClNO2 — CID 106243658

IUPACN-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCC(Cl)CCNC(=O)C1CC2CCC1C2
InChIInChI=1S/C13H22ClNO2/c1-17-8-11(14)4-5-15-13(16)12-7-9-2-3-10(12)6-9/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyXBPZDLWOMYKRMM-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.18
Rot. Bonds6

About N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide

N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 106243658) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID106243658
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC NameN-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCC(Cl)CCNC(=O)C1CC2CCC1C2
InChIInChI=1S/C13H22ClNO2/c1-17-8-11(14)4-5-15-13(16)12-7-9-2-3-10(12)6-9/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyXBPZDLWOMYKRMM-UHFFFAOYSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide 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

2-(2-bicyclo[2.2.1]heptanyl)-N-(3-methoxypropyl)acetamide
CID 45793877
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-ethoxypropyl)acetamide
CID 45794027
N-(3-methoxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 4123315
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-chloropropyl)acetamide
CID 43133485
Ethyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]butanoate
CID 60637423
Ethyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)butanoate
CID 60699449
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloroethyl)acetamide
CID 61289083
N-(3-chloropropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365146
N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365148
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloro-3-methoxypropyl)-N-methylacetamide
CID 63397964
N-(2-chloro-3-methoxypropyl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 63398283
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloropentanamide
CID 63682949

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 106243658) is N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide is COCC(Cl)CCNC(=O)C1CC2CCC1C2.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XBPZDLWOMYKRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-17-8-11(14)4-5-15-13(16)12-7-9-2-3-10(12)6-9/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 259.78 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 106243658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).