3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H29N7O — CID 51360388

IUPAC3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H29N7O/c1-2-3-15-30-23(26-27-28-30)22(18-9-5-4-6-10-18)29-16-13-19(14-17-29)31-21-12-8-7-11-20(21)25-24(31)32/h4-12,19,22H,2-3,13-17H2,1H3,(H,25,32)
InChIKeyZBPADGIAKGEHBG-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.54
Rot. Bonds7

About 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360388) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360388
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H29N7O/c1-2-3-15-30-23(26-27-28-30)22(18-9-5-4-6-10-18)29-16-13-19(14-17-29)31-21-12-8-7-11-20(21)25-24(31)32/h4-12,19,22H,2-3,13-17H2,1H3,(H,25,32)
InChIKeyZBPADGIAKGEHBG-UHFFFAOYSA-N
XLogP3.54
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{1-[3-(4-Fluorophenyl)-propyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 9981262
1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-[3-(1-isopropyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44290019
1-{(S)-1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390842
1-{(R)-1-[3-(4-Fluoro-phenyl)-propyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390851
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(R)-1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-yl}-urea
CID 44390867
1-{(R)-1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44390891
1-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44390978
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(m-tolyl)-1-phenyl-urea
CID 44455072
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(o-tolyl)-1-phenyl-urea
CID 44455103
3-[1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360349
1-[8-(1-tert-Butyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 648721
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360388) is 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCn1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZBPADGIAKGEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-2-3-15-30-23(26-27-28-30)22(18-9-5-4-6-10-18)29-16-13-19(14-17-29)31-21-12-8-7-11-20(21)25-24(31)32/h4-12,19,22H,2-3,13-17H2,1H3,(H,25,32).
What are the key properties of 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-butyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).