3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea

C26H35N5O2 — CID 144958095

IUPAC3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea
SMILESCCc1ccc(OC)cc1[C@@]1(C)CCN(C)C(C)[C@@H]1N(C)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C26H35N5O2/c1-7-18-12-13-19(33-6)16-20(18)26(3)14-15-30(4)17(2)23(26)31(5)25(32)29-24-27-21-10-8-9-11-22(21)28-24/h8-13,16-17,23H,7,14-15H2,1-6H3,(H2,27,28,29,32)/t17?,23-,26+/m0/s1
InChIKeyIUXXSXSVZXLPCK-QPGWENAUSA-N
MW449.60 g/mol
LogP4.65
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea

3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea (PubChem CID 144958095) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea
PubChem CID144958095
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea
SMILESCCc1ccc(OC)cc1[C@@]1(C)CCN(C)C(C)[C@@H]1N(C)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C26H35N5O2/c1-7-18-12-13-19(33-6)16-20(18)26(3)14-15-30(4)17(2)23(26)31(5)25(32)29-24-27-21-10-8-9-11-22(21)28-24/h8-13,16-17,23H,7,14-15H2,1-6H3,(H2,27,28,29,32)/t17?,23-,26+/m0/s1
InChIKeyIUXXSXSVZXLPCK-QPGWENAUSA-N
XLogP4.65
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
5-tert-Butyl-2-{3-methyl-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-1H-benzoimidazole
CID 11189343
1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimidazole
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(E)-N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-3-(4-methoxy-phenyl)-acrylamide
CID 674471
2-(3-methoxyphenyl)-6-(4-methylpiperazino)-1H-1,3-benzimidazole
CID 3824948
3-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 16195313
1,2,3,4-Tetrahydro-3-((4-methoxyphenyl)methyl)-1,3,5-triazino(1,2-a)benzimidazole
CID 943006
N-(4-methoxybenzyl)-1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-amine
CID 1291000
2-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-1H-benzimidazole
CID 10268039
6-(4-Methoxy-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10642181
[2-(1H-Benzoimidazol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10712782

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea (CID 144958095) is 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea is CCc1ccc(OC)cc1[C@@]1(C)CCN(C)C(C)[C@@H]1N(C)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea?
The InChIKey is IUXXSXSVZXLPCK-QPGWENAUSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-7-18-12-13-19(33-6)16-20(18)26(3)14-15-30(4)17(2)23(26)31(5)25(32)29-24-27-21-10-8-9-11-22(21)28-24/h8-13,16-17,23H,7,14-15H2,1-6H3,(H2,27,28,29,32)/t17?,23-,26+/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea?
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea has a molecular weight of 449.60 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-4-(2-ethyl-5-methoxyphenyl)-1,2,4-trimethylpiperidin-3-yl]-1-methylurea is sourced from PubChem (CID 144958095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).