N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide

C18H21N3O2 — CID 129440279

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NN=C[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H21N3O2/c1-2-17(22)20-16-7-5-13(6-8-16)18(23)21-19-11-15-10-12-3-4-14(15)9-12/h3-8,11-12,14-15H,2,9-10H2,1H3,(H,20,22)(H,21,23)/t12-,14-,15-/m0/s1
InChIKeyRSRSUKQEJAHXKM-QEJZJMRPSA-N
MW311.39 g/mol
LogP2.96
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide (PubChem CID 129440279) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide
PubChem CID129440279
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NN=C[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H21N3O2/c1-2-17(22)20-16-7-5-13(6-8-16)18(23)21-19-11-15-10-12-3-4-14(15)9-12/h3-8,11-12,14-15H,2,9-10H2,1H3,(H,20,22)(H,21,23)/t12-,14-,15-/m0/s1
InChIKeyRSRSUKQEJAHXKM-QEJZJMRPSA-N
XLogP2.96
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide 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

N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-hydroxybenzamide
CID 40554147
N-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-chlorobenzamide
CID 22524953
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]benzamide
CID 98153779
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-propan-2-ylbenzamide
CID 590348
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 18555195
N,N'-bis[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]oxamide
CID 124764212
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
CID 3713434
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)undecanamide
CID 4146094
N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-methylfuran-3-carboxamide
CID 5454793
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)naphthalene-1-carboxamide
CID 5122775
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-chloro-2-hydroxybenzamide
CID 98299806

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide (CID 129440279) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)NN=C[C@@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide?
The InChIKey is RSRSUKQEJAHXKM-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-17(22)20-16-7-5-13(6-8-16)18(23)21-19-11-15-10-12-3-4-14(15)9-12/h3-8,11-12,14-15H,2,9-10H2,1H3,(H,20,22)(H,21,23)/t12-,14-,15-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide has a molecular weight of 311.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide is sourced from PubChem (CID 129440279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).