[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate

C37H36N8O3 — CID 157372182

IUPAC[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate
SMILESCCc1nc2ccc(C(=O)OC)cc2n1Cc1nc2ccccc2[nH]1.CCc1nc2ccc(CO)cc2n1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O2.C18H18N4O/c1-3-18-22-15-9-8-12(19(24)25-2)10-16(15)23(18)11-17-20-13-6-4-5-7-14(13)21-17;1-2-18-21-15-8-7-12(11-23)9-16(15)22(18)10-17-19-13-5-3-4-6-14(13)20-17/h4-10H,3,11H2,1-2H3,(H,20,21);3-9,23H,2,10-11H2,1H3,(H,19,20)
InChIKeyBJWXTROJJQAQQA-UHFFFAOYSA-N
MW640.75 g/mol
LogP6.33
Rot. Bonds8

About [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate

[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate (PubChem CID 157372182) has the molecular formula C37H36N8O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate
PubChem CID157372182
Molecular FormulaC37H36N8O3
Molecular Weight640.75 g/mol
Exact Mass640.29
IUPAC Name[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate
SMILESCCc1nc2ccc(C(=O)OC)cc2n1Cc1nc2ccccc2[nH]1.CCc1nc2ccc(CO)cc2n1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N4O2.C18H18N4O/c1-3-18-22-15-9-8-12(19(24)25-2)10-16(15)23(18)11-17-20-13-6-4-5-7-14(13)21-17;1-2-18-21-15-8-7-12(11-23)9-16(15)22(18)10-17-19-13-5-3-4-6-14(13)20-17/h4-10H,3,11H2,1-2H3,(H,20,21);3-9,23H,2,10-11H2,1H3,(H,19,20)
InChIKeyBJWXTROJJQAQQA-UHFFFAOYSA-N
XLogP6.33
TPSA139.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
2-(9-Ethyl-9H-carbazol-3-yl)-1-(3-methoxypropyl)-1H-benzimidazole-5-carboxylic acid
CID 76284215
Dabigatran metabolite M324
CID 69624070
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate
CID 44534678
ethyl 2-[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 135415459
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 513911
ethyl 4-(1H-benzimidazol-2-ylmethylamino)benzoate
CID 4246179
6-Ethoxycarbonyl-1,3-diethyl-2-(2-phenylamino-vinyl)-3H-benzoimidazol-1-ium
CID 11957306

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate (CID 157372182) is [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate is CCc1nc2ccc(C(=O)OC)cc2n1Cc1nc2ccccc2[nH]1.CCc1nc2ccc(CO)cc2n1Cc1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate?
The InChIKey is BJWXTROJJQAQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.C18H18N4O/c1-3-18-22-15-9-8-12(19(24)25-2)10-16(15)23(18)11-17-20-13-6-4-5-7-14(13)21-17;1-2-18-21-15-8-7-12(11-23)9-16(15)22(18)10-17-19-13-5-3-4-6-14(13)20-17/h4-10H,3,11H2,1-2H3,(H,20,21);3-9,23H,2,10-11H2,1H3,(H,19,20).
What are the key properties of [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate?
[3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate has a molecular weight of 640.75 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazol-5-yl]methanol;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 157372182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).