1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea

C21H20N6O — CID 155804785

IUPAC1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
SMILESCN1C=C[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-11,16,19H,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
InChIKeyTYBYEUBYYCLFNN-VQIMIIECSA-N
MW372.43 g/mol
LogP3.52
Rot. Bonds3

About 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea

1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea (PubChem CID 155804785) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
PubChem CID155804785
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
SMILESCN1C=C[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-11,16,19H,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
InChIKeyTYBYEUBYYCLFNN-VQIMIIECSA-N
XLogP3.52
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;hydrate;hydrochloride
CID 70696573
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720
(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
CID 134555972
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
CID 67266159
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
CID 87331055
1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
CID 67266581
4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 44783370
1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea
CID 59175124
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 3231348
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea (CID 155804785) is 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea is CN1C=C[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea?
The InChIKey is TYBYEUBYYCLFNN-VQIMIIECSA-N. The full InChI is InChI=1S/C21H20N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-11,16,19H,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1.
What are the key properties of 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea?
1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 155804785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).