1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C25H33N5O — CID 20813975

IUPAC1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CCN)cccc21
InChIInChI=1S/C25H33N5O/c1-17(2)13-15-28-22-11-7-8-19(12-14-26)24(22)27-23(28)16-29-20-9-5-6-10-21(20)30(18(3)4)25(29)31/h5-11,17-18H,12-16,26H2,1-4H3
InChIKeyLAERIHLTJFLTGC-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.33
Rot. Bonds8

About 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813975) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813975
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CCN)cccc21
InChIInChI=1S/C25H33N5O/c1-17(2)13-15-28-22-11-7-8-19(12-14-26)24(22)27-23(28)16-29-20-9-5-6-10-21(20)30(18(3)4)25(29)31/h5-11,17-18H,12-16,26H2,1-4H3
InChIKeyLAERIHLTJFLTGC-UHFFFAOYSA-N
XLogP4.33
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813975) is 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CCN)cccc21.
What is the InChIKey of 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is LAERIHLTJFLTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-17(2)13-15-28-22-11-7-8-19(12-14-26)24(22)27-23(28)16-29-20-9-5-6-10-21(20)30(18(3)4)25(29)31/h5-11,17-18H,12-16,26H2,1-4H3.
What are the key properties of 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).