1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol

C24H31N5O — CID 118338713

IUPAC1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol
SMILESNc1cc(N2CCC(O)CC2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H31N5O/c25-21-14-18(28-10-8-19(30)9-11-28)13-20(24(21)26)16-6-7-23-22(12-16)27-15-29(23)17-4-2-1-3-5-17/h6-7,12-15,17,19,30H,1-5,8-11,25-26H2
InChIKeyKIYVLJYXUOBVBK-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.33
Rot. Bonds3

About 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol

1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol (PubChem CID 118338713) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol
PubChem CID118338713
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol
SMILESNc1cc(N2CCC(O)CC2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N
InChIInChI=1S/C24H31N5O/c25-21-14-18(28-10-8-19(30)9-11-28)13-20(24(21)26)16-6-7-23-22(12-16)27-15-29(23)17-4-2-1-3-5-17/h6-7,12-15,17,19,30H,1-5,8-11,25-26H2
InChIKeyKIYVLJYXUOBVBK-UHFFFAOYSA-N
XLogP4.33
TPSA93.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol (CID 118338713) is 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol is Nc1cc(N2CCC(O)CC2)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c1N.
What is the InChIKey of 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol?
The InChIKey is KIYVLJYXUOBVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c25-21-14-18(28-10-8-19(30)9-11-28)13-20(24(21)26)16-6-7-23-22(12-16)27-15-29(23)17-4-2-1-3-5-17/h6-7,12-15,17,19,30H,1-5,8-11,25-26H2.
What are the key properties of 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol?
1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol has a molecular weight of 405.55 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-diamino-5-(1-cyclohexylbenzimidazol-5-yl)phenyl]piperidin-4-ol is sourced from PubChem (CID 118338713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).