N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide

C21H22N4O3 — CID 51044200

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCC2CC3C=CC2C3)c1
InChIInChI=1S/C21H22N4O3/c1-25-8-7-22-19(25)18(26)15-3-2-4-17(11-15)24-21(28)20(27)23-12-16-10-13-5-6-14(16)9-13/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyYLJADOKIJLVVNI-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.92
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide (PubChem CID 51044200) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
PubChem CID51044200
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCC2CC3C=CC2C3)c1
InChIInChI=1S/C21H22N4O3/c1-25-8-7-22-19(25)18(26)15-3-2-4-17(11-15)24-21(28)20(27)23-12-16-10-13-5-6-14(16)9-13/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyYLJADOKIJLVVNI-UHFFFAOYSA-N
XLogP1.92
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide
CID 98229550
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-(3-hydroxyphenyl)oxamide
CID 51972824
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
CID 51043237
N-[3-(1-methylimidazole-2-carbonyl)phenyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 124655998
N-[3-(1-methylimidazole-2-carbonyl)phenyl]-3-pyrrol-1-ylpropanamide
CID 125433246
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-(2-methoxy-3-pyridinyl)oxamide
CID 98231928
3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467287
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-phenylurea
CID 4610236
methyl N-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 60942839
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[3-(1-methylimidazole-2-carbonyl)phenyl]acetamide
CID 75490431
3-(3,4-dimethoxyphenyl)-N-[3-(1-methylimidazole-2-carbonyl)phenyl]propanamide
CID 71703575
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-4-carboxamide
CID 51721297

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide (CID 51044200) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide is Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCC2CC3C=CC2C3)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The InChIKey is YLJADOKIJLVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-8-7-22-19(25)18(26)15-3-2-4-17(11-15)24-21(28)20(27)23-12-16-10-13-5-6-14(16)9-13/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide has a molecular weight of 378.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide is sourced from PubChem (CID 51044200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).