6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one

C13H15N5O — CID 110491439

IUPAC6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2CCCn1ccnc1
InChIInChI=1S/C13H15N5O/c14-10-2-3-12-11(8-10)16-13(19)18(12)6-1-5-17-7-4-15-9-17/h2-4,7-9H,1,5-6,14H2,(H,16,19)
InChIKeyXGKMFFMTZPRGNC-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.20
Rot. Bonds4

About 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one

6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one (PubChem CID 110491439) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one
PubChem CID110491439
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2CCCn1ccnc1
InChIInChI=1S/C13H15N5O/c14-10-2-3-12-11(8-10)16-13(19)18(12)6-1-5-17-7-4-15-9-17/h2-4,7-9H,1,5-6,14H2,(H,16,19)
InChIKeyXGKMFFMTZPRGNC-UHFFFAOYSA-N
XLogP1.20
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(3-imidazol-1-ylpropyl)pyrimidine-2,4-dione
CID 28994143
6-amino-3-(2-phenylethyl)-1H-benzimidazol-2-one
CID 110491478
3-(3-imidazol-1-ylpropyl)-1H-pyrimidine-2,4-dione
CID 107104039
1-(3-imidazol-1-ylpropyl)-2-propylbenzimidazol-5-amine
CID 62508178
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 61494690
1-(3-imidazol-1-ylpropyl)imidazo[4,5-c]pyridin-2-amine
CID 79295607
5-amino-3-[4-(diethylamino)butyl]-1H-benzimidazol-2-one
CID 110491667
5-amino-N-(3-imidazol-1-ylpropyl)-1H-indazole-3-carboxamide
CID 60906487
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one (CID 110491439) is 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one is Nc1ccc2c(c1)[nH]c(=O)n2CCCn1ccnc1.
What is the InChIKey of 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one?
The InChIKey is XGKMFFMTZPRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-10-2-3-12-11(8-10)16-13(19)18(12)6-1-5-17-7-4-15-9-17/h2-4,7-9H,1,5-6,14H2,(H,16,19).
What are the key properties of 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one?
6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one has a molecular weight of 257.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3-imidazol-1-ylpropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110491439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).