4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C34H40N8O2 — CID 11410779

IUPAC4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H40N8O2/c1-34(2,3)26-14-16-27(17-15-26)42(21-23-10-12-25(13-11-23)31(43)36-32-37-39-40-38-32)33-35-29-20-28(18-19-30(29)41(33)4)44-22-24-8-6-5-7-9-24/h5-13,18-20,26-27H,14-17,21-22H2,1-4H3,(H2,36,37,38,39,40,43)
InChIKeyCWPADRJBQLPUCB-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.53
Rot. Bonds9

About 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11410779) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11410779
Molecular FormulaC34H40N8O2
Molecular Weight592.75 g/mol
Exact Mass592.33
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H40N8O2/c1-34(2,3)26-14-16-27(17-15-26)42(21-23-10-12-25(13-11-23)31(43)36-32-37-39-40-38-32)33-35-29-20-28(18-19-30(29)41(33)4)44-22-24-8-6-5-7-9-24/h5-13,18-20,26-27H,14-17,21-22H2,1-4H3,(H2,36,37,38,39,40,43)
InChIKeyCWPADRJBQLPUCB-UHFFFAOYSA-N
XLogP6.53
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11410779) is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CWPADRJBQLPUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-34(2,3)26-14-16-27(17-15-26)42(21-23-10-12-25(13-11-23)31(43)36-32-37-39-40-38-32)33-35-29-20-28(18-19-30(29)41(33)4)44-22-24-8-6-5-7-9-24/h5-13,18-20,26-27H,14-17,21-22H2,1-4H3,(H2,36,37,38,39,40,43).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 592.75 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-phenylmethoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11410779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).