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

C27H35N5O — CID 20814000

IUPAC1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CNC3CC3)ccc21
InChIInChI=1S/C27H35N5O/c1-18(2)13-14-30-23-12-9-20(16-28-21-10-11-21)15-22(23)29-26(30)17-31-24-7-5-6-8-25(24)32(19(3)4)27(31)33/h5-9,12,15,18-19,21,28H,10-11,13-14,16-17H2,1-4H3
InChIKeyJNQGIWUGWUIOFL-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.08
Rot. Bonds9

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

1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20814000) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20814000
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CNC3CC3)ccc21
InChIInChI=1S/C27H35N5O/c1-18(2)13-14-30-23-12-9-20(16-28-21-10-11-21)15-22(23)29-26(30)17-31-24-7-5-6-8-25(24)32(19(3)4)27(31)33/h5-9,12,15,18-19,21,28H,10-11,13-14,16-17H2,1-4H3
InChIKeyJNQGIWUGWUIOFL-UHFFFAOYSA-N
XLogP5.08
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20814000) is 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-[(cyclopropylamino)methyl]-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(CNC3CC3)ccc21.
What is the InChIKey of 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is JNQGIWUGWUIOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-18(2)13-14-30-23-12-9-20(16-28-21-10-11-21)15-22(23)29-26(30)17-31-24-7-5-6-8-25(24)32(19(3)4)27(31)33/h5-9,12,15,18-19,21,28H,10-11,13-14,16-17H2,1-4H3.
What are the key properties of 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 445.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(cyclopropylamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20814000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).