N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine

C22H32N6O2 — CID 21404665

IUPACN-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(-c2ncc([N+](=O)[O-])n2C)nc2ccccc21
InChIInChI=1S/C22H32N6O2/c1-4-6-13-26(14-7-5-2)15-10-16-27-19-12-9-8-11-18(19)24-22(27)21-23-17-20(25(21)3)28(29)30/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3
InChIKeySIYLVOANDBQNPS-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.64
Rot. Bonds12

About N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine

N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine (PubChem CID 21404665) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine
PubChem CID21404665
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(-c2ncc([N+](=O)[O-])n2C)nc2ccccc21
InChIInChI=1S/C22H32N6O2/c1-4-6-13-26(14-7-5-2)15-10-16-27-19-12-9-8-11-18(19)24-22(27)21-23-17-20(25(21)3)28(29)30/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3
InChIKeySIYLVOANDBQNPS-UHFFFAOYSA-N
XLogP4.64
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-butyl-2-[5-(1-butylbenzimidazol-2-yl)pyrazin-2-yl]benzimidazole
CID 102420307
N,N-diethyl-3-[2-(4-ethylphenyl)benzimidazol-1-yl]propan-1-amine
CID 175453602
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(furan-2-yl)-1-hexylbenzimidazole
CID 17000135
N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
CID 19938408
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
CID 10037941
7-[3-(diethylamino)propyl]benzo[a]phenazin-5-one
CID 118731436
1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine (CID 21404665) is N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine is CCCCN(CCCC)CCCn1c(-c2ncc([N+](=O)[O-])n2C)nc2ccccc21.
What is the InChIKey of N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine?
The InChIKey is SIYLVOANDBQNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-6-13-26(14-7-5-2)15-10-16-27-19-12-9-8-11-18(19)24-22(27)21-23-17-20(25(21)3)28(29)30/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3.
What are the key properties of N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine?
N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine has a molecular weight of 412.54 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[2-(1-methyl-5-nitroimidazol-2-yl)benzimidazol-1-yl]propyl]butan-1-amine is sourced from PubChem (CID 21404665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).