(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H23N3O — CID 56753286

IUPAC(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CCc1nc2ccccc2[nH]1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H23N3O/c1-2-22(19(23)15-12-13-7-8-14(15)11-13)10-9-18-20-16-5-3-4-6-17(16)21-18/h3-8,13-15H,2,9-12H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyPHCHWZZUPNXFNX-QLFBSQMISA-N
MW309.41 g/mol
LogP3.17
Rot. Bonds5

About (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 56753286) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID56753286
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(CCc1nc2ccccc2[nH]1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H23N3O/c1-2-22(19(23)15-12-13-7-8-14(15)11-13)10-9-18-20-16-5-3-4-6-17(16)21-18/h3-8,13-15H,2,9-12H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyPHCHWZZUPNXFNX-QLFBSQMISA-N
XLogP3.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
CID 54898736
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-ethylbenzamide
CID 131940469
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)urea
CID 122558967
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid
CID 154909286
(1S,3R,4R)-3-amino-N-ethyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide;dihydrochloride
CID 163334571
N-ethyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 77078996
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
4-N-(1H-benzimidazol-2-ylmethyl)-1-N,1-N-diethyl-4-N-methylpiperidine-1,4-dicarboxamide
CID 55718643
N,N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15204421

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 56753286) is (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN(CCc1nc2ccccc2[nH]1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PHCHWZZUPNXFNX-QLFBSQMISA-N. The full InChI is InChI=1S/C19H23N3O/c1-2-22(19(23)15-12-13-7-8-14(15)11-13)10-9-18-20-16-5-3-4-6-17(16)21-18/h3-8,13-15H,2,9-12H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 56753286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).