1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one

C18H22N4O — CID 21273540

IUPAC1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one
SMILESCNCCCCn1c(=O)n(Cc2ccccn2)c2ccccc21
InChIInChI=1S/C18H22N4O/c1-19-11-6-7-13-21-16-9-2-3-10-17(16)22(18(21)23)14-15-8-4-5-12-20-15/h2-5,8-10,12,19H,6-7,11,13-14H2,1H3
InChIKeyRXXKXIJKQPZKNG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.25
Rot. Bonds7

About 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one

1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one (PubChem CID 21273540) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one
PubChem CID21273540
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one
SMILESCNCCCCn1c(=O)n(Cc2ccccn2)c2ccccc21
InChIInChI=1S/C18H22N4O/c1-19-11-6-7-13-21-16-9-2-3-10-17(16)22(18(21)23)14-15-8-4-5-12-20-15/h2-5,8-10,12,19H,6-7,11,13-14H2,1H3
InChIKeyRXXKXIJKQPZKNG-UHFFFAOYSA-N
XLogP2.25
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-(methylamino)hexyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 21273406
1-benzyl-3-(pyridin-2-ylmethyl)imidazo[4,5-c]pyridin-2-one
CID 75509159
5-(methylamino)-1-pyridin-2-ylpentan-2-one
CID 116555736
N-methyl-2-pyridin-2-ylethanamine dichloride
CID 45114105
3-methoxy-N-[3-[2-(methylamino)ethylamino]propyl]-4-oxo-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 147234724
5,11-bis(pyridin-2-ylmethyl)indolo[3,2-b]carbazole
CID 102503171
5-amino-1-methyl-3-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
CID 55240714
N-methyl-2-pyridin-2-ylethanamine;hydroiodide
CID 135260552
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
N-methyl-3-(2-oxo-3-propylbenzimidazol-1-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 134008720
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-pyridin-2-ylpropanamide
CID 18107170
3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 167055861

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one (CID 21273540) is 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one is CNCCCCn1c(=O)n(Cc2ccccn2)c2ccccc21.
What is the InChIKey of 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one?
The InChIKey is RXXKXIJKQPZKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-19-11-6-7-13-21-16-9-2-3-10-17(16)22(18(21)23)14-15-8-4-5-12-20-15/h2-5,8-10,12,19H,6-7,11,13-14H2,1H3.
What are the key properties of 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one?
1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one has a molecular weight of 310.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butyl]-3-(pyridin-2-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 21273540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).