(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one

C13H18N4O — CID 173214158

IUPAC(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
SMILESNCCCC[C@@H](N)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N4O/c14-8-4-3-5-9(15)12(18)13-16-10-6-1-2-7-11(10)17-13/h1-2,6-7,9H,3-5,8,14-15H2,(H,16,17)/t9-/m1/s1
InChIKeyYIFGONKBRLAOPU-SECBINFHSA-N
MW246.31 g/mol
LogP1.20
Rot. Bonds6

About (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one

(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one (PubChem CID 173214158) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
PubChem CID173214158
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
SMILESNCCCC[C@@H](N)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N4O/c14-8-4-3-5-9(15)12(18)13-16-10-6-1-2-7-11(10)17-13/h1-2,6-7,9H,3-5,8,14-15H2,(H,16,17)/t9-/m1/s1
InChIKeyYIFGONKBRLAOPU-SECBINFHSA-N
XLogP1.20
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
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[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
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N-hydroxy-1H-benzimidazole-2-carboxamide
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N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
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5-(1H-benzimidazol-2-yl)-5-phenylpentane-1,4-diamine
CID 91332325
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanamide
CID 132781902
2,6-diamino-1-[2-(2-aminopropyl)phenyl]hexan-1-one
CID 175054462
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CID 64695466

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one?
The IUPAC name of (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one (CID 173214158) is (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one.
What is the SMILES notation for (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one?
The canonical SMILES for (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one is NCCCC[C@@H](N)C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one?
The InChIKey is YIFGONKBRLAOPU-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O/c14-8-4-3-5-9(15)12(18)13-16-10-6-1-2-7-11(10)17-13/h1-2,6-7,9H,3-5,8,14-15H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one?
(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one is sourced from PubChem (CID 173214158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).