1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C26H35N5O — CID 20813983

IUPAC1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(C(C)(C)N)ccc21
InChIInChI=1S/C26H35N5O/c1-17(2)13-14-29-21-12-11-19(26(5,6)27)15-20(21)28-24(29)16-30-22-9-7-8-10-23(22)31(18(3)4)25(30)32/h7-12,15,17-18H,13-14,16,27H2,1-6H3
InChIKeyMINLKQNXKDDPOQ-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.02
Rot. Bonds7

About 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813983) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813983
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(C(C)(C)N)ccc21
InChIInChI=1S/C26H35N5O/c1-17(2)13-14-29-21-12-11-19(26(5,6)27)15-20(21)28-24(29)16-30-22-9-7-8-10-23(22)31(18(3)4)25(30)32/h7-12,15,17-18H,13-14,16,27H2,1-6H3
InChIKeyMINLKQNXKDDPOQ-UHFFFAOYSA-N
XLogP5.02
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813983) is 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(C(C)(C)N)ccc21.
What is the InChIKey of 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is MINLKQNXKDDPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-17(2)13-14-29-21-12-11-19(26(5,6)27)15-20(21)28-24(29)16-30-22-9-7-8-10-23(22)31(18(3)4)25(30)32/h7-12,15,17-18H,13-14,16,27H2,1-6H3.
What are the key properties of 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 433.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).