(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide

C22H31N5O2 — CID 88934392

IUPAC(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
SMILESCC/C=C\CCCCCc1nc2cc(/C=C/C(=O)NN=O)ccc2n1CCNC
InChIInChI=1S/C22H31N5O2/c1-3-4-5-6-7-8-9-10-21-24-19-17-18(12-14-22(28)25-26-29)11-13-20(19)27(21)16-15-23-2/h4-5,11-14,17,23H,3,6-10,15-16H2,1-2H3,(H,25,28,29)/b5-4-,14-12+
InChIKeyRPZUXJDRNNVJOL-NPKGFUJDSA-N
MW397.52 g/mol
LogP4.14
Rot. Bonds13

About (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide

(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide (PubChem CID 88934392) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
PubChem CID88934392
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
SMILESCC/C=C\CCCCCc1nc2cc(/C=C/C(=O)NN=O)ccc2n1CCNC
InChIInChI=1S/C22H31N5O2/c1-3-4-5-6-7-8-9-10-21-24-19-17-18(12-14-22(28)25-26-29)11-13-20(19)27(21)16-15-23-2/h4-5,11-14,17,23H,3,6-10,15-16H2,1-2H3,(H,25,28,29)/b5-4-,14-12+
InChIKeyRPZUXJDRNNVJOL-NPKGFUJDSA-N
XLogP4.14
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
(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
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
CID 143019451
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide (CID 88934392) is (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide is CC/C=C\CCCCCc1nc2cc(/C=C/C(=O)NN=O)ccc2n1CCNC.
What is the InChIKey of (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide?
The InChIKey is RPZUXJDRNNVJOL-NPKGFUJDSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-5-6-7-8-9-10-21-24-19-17-18(12-14-22(28)25-26-29)11-13-20(19)27(21)16-15-23-2/h4-5,11-14,17,23H,3,6-10,15-16H2,1-2H3,(H,25,28,29)/b5-4-,14-12+.
What are the key properties of (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide?
(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide is sourced from PubChem (CID 88934392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).