N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

C18H25NO — CID 3267803

IUPACN-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H25NO/c1-3-12(2)14-6-8-16(9-7-14)19-18(20)17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyPKBMSDDZEBWROC-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.57
Rot. Bonds4

About N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 3267803) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID3267803
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H25NO/c1-3-12(2)14-6-8-16(9-7-14)19-18(20)17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyPKBMSDDZEBWROC-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 3267803) is N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is CCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PKBMSDDZEBWROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-12(2)14-6-8-16(9-7-14)19-18(20)17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 271.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 3267803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).