(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H21N3O — CID 98680037

IUPAC(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21N3O/c21-17(13-10-11-5-6-12(13)9-11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-4,11-13H,5-10H2,(H,18,21)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyPHMZGZLYXMWQHA-RWMBFGLXSA-N
MW283.37 g/mol
LogP2.66
Rot. Bonds4

About (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98680037) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98680037
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21N3O/c21-17(13-10-11-5-6-12(13)9-11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-4,11-13H,5-10H2,(H,18,21)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyPHMZGZLYXMWQHA-RWMBFGLXSA-N
XLogP2.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79671903
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
3-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119835113
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119838264
trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 124607179
N-[2-(2-fluorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47014220
N-(1H-indol-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 47086396
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
(2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 99824773

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98680037) is (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PHMZGZLYXMWQHA-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(13-10-11-5-6-12(13)9-11)18-8-7-16-19-14-3-1-2-4-15(14)20-16/h1-4,11-13H,5-10H2,(H,18,21)(H,19,20)/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 283.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98680037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).