N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine

C20H32N4O — CID 150579798

IUPACN-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
SMILESCC(C)NCCn1c(CC(C)(C)C)nc2cc(C/C=C/NO)ccc21
InChIInChI=1S/C20H32N4O/c1-15(2)21-11-12-24-18-9-8-16(7-6-10-22-25)13-17(18)23-19(24)14-20(3,4)5/h6,8-10,13,15,21-22,25H,7,11-12,14H2,1-5H3/b10-6+
InChIKeyINOUEJAXTGGOCV-UXBLZVDNSA-N
MW344.50 g/mol
LogP3.66
Rot. Bonds8

About N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine

N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine (PubChem CID 150579798) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
PubChem CID150579798
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
SMILESCC(C)NCCn1c(CC(C)(C)C)nc2cc(C/C=C/NO)ccc21
InChIInChI=1S/C20H32N4O/c1-15(2)21-11-12-24-18-9-8-16(7-6-10-22-25)13-17(18)23-19(24)14-20(3,4)5/h6,8-10,13,15,21-22,25H,7,11-12,14H2,1-5H3/b10-6+
InChIKeyINOUEJAXTGGOCV-UXBLZVDNSA-N
XLogP3.66
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
CID 151041266
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
N-[2-[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propan-2-amine
CID 82333691
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
5-bromo-1,2-bis(2,2-dimethylpropyl)benzimidazole
CID 90864285
N-ethyl-2-[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]ethanamine
CID 82333660
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
N-[2-(5-ethyl-1-propylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82333668
3-(5-chloro-1-methylbenzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 60837982

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The IUPAC name of N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine (CID 150579798) is N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine is CC(C)NCCn1c(CC(C)(C)C)nc2cc(C/C=C/NO)ccc21.
What is the InChIKey of N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The InChIKey is INOUEJAXTGGOCV-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15(2)21-11-12-24-18-9-8-16(7-6-10-22-25)13-17(18)23-19(24)14-20(3,4)5/h6,8-10,13,15,21-22,25H,7,11-12,14H2,1-5H3/b10-6+.
What are the key properties of N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine has a molecular weight of 344.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine is sourced from PubChem (CID 150579798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).