(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H24N2O2 — CID 98273326

IUPAC(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H24N2O2/c1-12(2)9-18(22)20-15-5-7-16(8-6-15)21-19(23)17-11-13-3-4-14(17)10-13/h3-8,12-14,17H,9-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,14-,17-/m0/s1
InChIKeyGKTQCCXEHYJBMP-ZQIUZPCESA-N
MW312.41 g/mol
LogP3.82
Rot. Bonds5

About (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98273326) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98273326
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C19H24N2O2/c1-12(2)9-18(22)20-15-5-7-16(8-6-15)21-19(23)17-11-13-3-4-14(17)10-13/h3-8,12-14,17H,9-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,14-,17-/m0/s1
InChIKeyGKTQCCXEHYJBMP-ZQIUZPCESA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-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

(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
N-[4-(3-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 17193989
(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 99803971
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
N-[4-(3-methylbutanoylamino)phenyl]adamantane-2-carboxamide
CID 55546131
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
N-(6-bromo-3-pyridinyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103809869
N-[4-(3-methylbutanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 60727380
N-[4-(3-methylbutanoylamino)phenyl]oxane-4-carboxamide
CID 30753597
(2R)-N-[4-(3-methylbutanoylamino)phenyl]piperidine-2-carboxamide
CID 119703600
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98273326) is (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GKTQCCXEHYJBMP-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12(2)9-18(22)20-15-5-7-16(8-6-15)21-19(23)17-11-13-3-4-14(17)10-13/h3-8,12-14,17H,9-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,14-,17-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98273326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).