trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide

C22H20N4O — CID 135377878

IUPACtrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1ccc2ccccc2n1
InChIInChI=1S/C22H20N4O/c1-13(17-11-10-14-6-2-3-7-18(14)24-17)23-22(27)16-12-15(16)21-25-19-8-4-5-9-20(19)26-21/h2-11,13,15-16H,12H2,1H3,(H,23,27)(H,25,26)/t13?,15-,16-/m0/s1
InChIKeyRDMJHTQVPRNONS-FMYDAXTQSA-N
MW356.43 g/mol
LogP4.09
Rot. Bonds4

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide (PubChem CID 135377878) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide
PubChem CID135377878
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1ccc2ccccc2n1
InChIInChI=1S/C22H20N4O/c1-13(17-11-10-14-6-2-3-7-18(14)24-17)23-22(27)16-12-15(16)21-25-19-8-4-5-9-20(19)26-21/h2-11,13,15-16H,12H2,1H3,(H,23,27)(H,25,26)/t13?,15-,16-/m0/s1
InChIKeyRDMJHTQVPRNONS-FMYDAXTQSA-N
XLogP4.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(1H-benzimidazol-2-yl)cyclopropanecarbonyl]amino]propanoic acid
CID 146264225
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-furo[3,2-b]pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 130245599
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 135378281
(2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropane-1-carboxamide
CID 163500131
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-(5-cyano-1-benzofuran-2-yl)ethyl]cyclopropane-1-carboxamide
CID 135378118
4-[2-[[2-(1H-benzimidazol-2-yl)cyclopropanecarbonyl]amino]propanoylamino]piperidine-1-carboxylic acid
CID 146264259
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide
CID 151009764
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[1-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 135377370
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 135377406
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-[(5-bromopyrazin-2-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 150401895
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
CID 135377453
2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 138455687

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide (CID 135377878) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide is CC(NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1ccc2ccccc2n1.
What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is RDMJHTQVPRNONS-FMYDAXTQSA-N. The full InChI is InChI=1S/C22H20N4O/c1-13(17-11-10-14-6-2-3-7-18(14)24-17)23-22(27)16-12-15(16)21-25-19-8-4-5-9-20(19)26-21/h2-11,13,15-16H,12H2,1H3,(H,23,27)(H,25,26)/t13?,15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-quinolin-2-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135377878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).