1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one

C15H21N3O — CID 67339990

IUPAC1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC2CCC(N)CC2)c2ccccc21
InChIInChI=1S/C15H21N3O/c1-17-13-4-2-3-5-14(13)18(15(17)19)10-11-6-8-12(16)9-7-11/h2-5,11-12H,6-10,16H2,1H3
InChIKeyDHSQOUQEGQPGDH-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.86
Rot. Bonds2

About 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one

1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one (PubChem CID 67339990) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one
PubChem CID67339990
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC2CCC(N)CC2)c2ccccc21
InChIInChI=1S/C15H21N3O/c1-17-13-4-2-3-5-14(13)18(15(17)19)10-11-6-8-12(16)9-7-11/h2-5,11-12H,6-10,16H2,1H3
InChIKeyDHSQOUQEGQPGDH-UHFFFAOYSA-N
XLogP1.86
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one (CID 67339990) is 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC2CCC(N)CC2)c2ccccc21.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one?
The InChIKey is DHSQOUQEGQPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-13-4-2-3-5-14(13)18(15(17)19)10-11-6-8-12(16)9-7-11/h2-5,11-12H,6-10,16H2,1H3.
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one?
1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one has a molecular weight of 259.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 67339990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).