1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene

C25H30N6O — CID 167464720

IUPAC1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
SMILESC/C=C\C.CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N6O.C4H8/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;1-3-4-2/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);3-4H,1-2H3/b;4-3-/t16-,19-;/m1./s1
InChIKeyJQACZDXVWUYLSS-BECHFGLISA-N
MW430.56 g/mol
LogP4.97
Rot. Bonds3

About 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene

1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene (PubChem CID 167464720) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene.

Molecular Properties

Compound Name1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
PubChem CID167464720
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
SMILESC/C=C\C.CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N6O.C4H8/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;1-3-4-2/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);3-4H,1-2H3/b;4-3-/t16-,19-;/m1./s1
InChIKeyJQACZDXVWUYLSS-BECHFGLISA-N
XLogP4.97
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
CID 67266159
(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
CID 134555972
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
CID 155804785
1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
CID 67266581
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]morpholine-4-carboxamide
CID 76559574
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
CID 87331055
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
CID 67266315
1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
CID 67266715

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene?
The IUPAC name of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene (CID 167464720) is 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene.
What is the SMILES notation for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene?
The canonical SMILES for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene is C/C=C\C.CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene?
The InChIKey is JQACZDXVWUYLSS-BECHFGLISA-N. The full InChI is InChI=1S/C21H22N6O.C4H8/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;1-3-4-2/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);3-4H,1-2H3/b;4-3-/t16-,19-;/m1./s1.
What are the key properties of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene?
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene has a molecular weight of 430.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene is sourced from PubChem (CID 167464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).