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

C21H32N4O — CID 151041266

IUPACN-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
SMILESCCC=CCCc1nc2cc(C/C=C/NO)ccc2n1CCNC(C)C
InChIInChI=1S/C21H32N4O/c1-4-5-6-7-10-21-24-19-16-18(9-8-13-23-26)11-12-20(19)25(21)15-14-22-17(2)3/h5-6,8,11-13,16-17,22-23,26H,4,7,9-10,14-15H2,1-3H3/b6-5?,13-8+
InChIKeyMCDFDQORRWBMCN-TUENRLDQSA-N
MW356.51 g/mol
LogP3.97
Rot. Bonds11

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

N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine (PubChem CID 151041266) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
PubChem CID151041266
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC NameN-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
SMILESCCC=CCCc1nc2cc(C/C=C/NO)ccc2n1CCNC(C)C
InChIInChI=1S/C21H32N4O/c1-4-5-6-7-10-21-24-19-16-18(9-8-13-23-26)11-12-20(19)25(21)15-14-22-17(2)3/h5-6,8,11-13,16-17,22-23,26H,4,7,9-10,14-15H2,1-3H3/b6-5?,13-8+
InChIKeyMCDFDQORRWBMCN-TUENRLDQSA-N
XLogP3.97
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[2-(2,2-dimethylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
CID 150579798
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
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
N-ethyl-2-[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]ethanamine
CID 82333660
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
CID 88934392
N-[2-(5-ethyl-1-propylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82333668
N-propan-2-yl-3-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632150
N-propan-2-yl-4-(1-propylbenzimidazol-2-yl)butan-1-amine
CID 79750199
N-ethyl-2-(5-ethyl-1-pentylbenzimidazol-2-yl)ethanamine
CID 82333656

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The IUPAC name of N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine (CID 151041266) is N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine is CCC=CCCc1nc2cc(C/C=C/NO)ccc2n1CCNC(C)C.
What is the InChIKey of N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
The InChIKey is MCDFDQORRWBMCN-TUENRLDQSA-N. The full InChI is InChI=1S/C21H32N4O/c1-4-5-6-7-10-21-24-19-16-18(9-8-13-23-26)11-12-20(19)25(21)15-14-22-17(2)3/h5-6,8,11-13,16-17,22-23,26H,4,7,9-10,14-15H2,1-3H3/b6-5?,13-8+.
What are the key properties of N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine?
N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine has a molecular weight of 356.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine is sourced from PubChem (CID 151041266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).