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

C26H33N7O — CID 51360379

IUPAC3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O/c1-2-3-17-32-25(28-29-30-32)24(14-13-20-9-5-4-6-10-20)31-18-15-21(16-19-31)33-23-12-8-7-11-22(23)27-26(33)34/h4-12,21,24H,2-3,13-19H2,1H3,(H,27,34)
InChIKeyLVWQGHAGKDZNET-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.13
Rot. Bonds9

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

3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360379) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360379
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O/c1-2-3-17-32-25(28-29-30-32)24(14-13-20-9-5-4-6-10-20)31-18-15-21(16-19-31)33-23-12-8-7-11-22(23)27-26(33)34/h4-12,21,24H,2-3,13-19H2,1H3,(H,27,34)
InChIKeyLVWQGHAGKDZNET-UHFFFAOYSA-N
XLogP4.13
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]pentan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44455766
1-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44455792
1-[3-(1-Ethyl-1H-tetrazol-5-yl)-phenyl]-3-{3-[(S)-3-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 44290018
1-{3-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-[3-(1-isopropyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 44290019
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(R)-1-[3-(4-fluoro-phenyl)-propyl]-piperidin-3-yl}-urea
CID 44390883
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(R)-1-[4-(4-fluoro-phenyl)-butyl]-piperidin-3-yl}-urea
CID 44390898
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-((S)-1-phenethyl-piperidin-3-ylmethyl)-urea
CID 44390919
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
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44455539
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360379) is 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCn1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LVWQGHAGKDZNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-2-3-17-32-25(28-29-30-32)24(14-13-20-9-5-4-6-10-20)31-18-15-21(16-19-31)33-23-12-8-7-11-22(23)27-26(33)34/h4-12,21,24H,2-3,13-19H2,1H3,(H,27,34).
What are the key properties of 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 459.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).