N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine

C29H32N6 — CID 1043331

IUPACN-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
SMILESc1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32)
InChIKeyMMOBBISAVIKZPP-UHFFFAOYSA-N
MW464.62 g/mol
LogP5.53
Rot. Bonds8

About N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine

N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine (PubChem CID 1043331) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
PubChem CID1043331
Molecular FormulaC29H32N6
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC NameN-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
SMILESc1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32)
InChIKeyMMOBBISAVIKZPP-UHFFFAOYSA-N
XLogP5.53
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The IUPAC name of N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine (CID 1043331) is N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The canonical SMILES for N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine is c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1.
What is the InChIKey of N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
The InChIKey is MMOBBISAVIKZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32).
What are the key properties of N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine?
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine has a molecular weight of 464.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine is sourced from PubChem (CID 1043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).