1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one

C19H21N3O — CID 46981978

IUPAC1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNC3(c4ccccc4)CC3)ccc21
InChIInChI=1S/C19H21N3O/c1-21-16-9-8-14(12-17(16)22(2)18(21)23)13-20-19(10-11-19)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyXGSJBLHIISUUOG-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.66
Rot. Bonds4

About 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one

1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one (PubChem CID 46981978) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
PubChem CID46981978
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNC3(c4ccccc4)CC3)ccc21
InChIInChI=1S/C19H21N3O/c1-21-16-9-8-14(12-17(16)22(2)18(21)23)13-20-19(10-11-19)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyXGSJBLHIISUUOG-UHFFFAOYSA-N
XLogP2.66
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one (CID 46981978) is 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(CNC3(c4ccccc4)CC3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one?
The InChIKey is XGSJBLHIISUUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-21-16-9-8-14(12-17(16)22(2)18(21)23)13-20-19(10-11-19)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one?
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one has a molecular weight of 307.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one is sourced from PubChem (CID 46981978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).