2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde

C27H35N3O — CID 170059245

IUPAC2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde
SMILESC=C(c1ccccc1C=O)N(C)CC1Nc2ccc(/C(=C/CC)CCC)cc2N1CC
InChIInChI=1S/C27H35N3O/c1-6-11-21(12-7-2)22-15-16-25-26(17-22)30(8-3)27(28-25)18-29(5)20(4)24-14-10-9-13-23(24)19-31/h9-11,13-17,19,27-28H,4,6-8,12,18H2,1-3,5H3/b21-11+
InChIKeyIRROPSIYEFTXQY-SRZZPIQSSA-N
MW417.60 g/mol
LogP6.27
Rot. Bonds10

About 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde

2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde (PubChem CID 170059245) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde
PubChem CID170059245
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde
SMILESC=C(c1ccccc1C=O)N(C)CC1Nc2ccc(/C(=C/CC)CCC)cc2N1CC
InChIInChI=1S/C27H35N3O/c1-6-11-21(12-7-2)22-15-16-25-26(17-22)30(8-3)27(28-25)18-29(5)20(4)24-14-10-9-13-23(24)19-31/h9-11,13-17,19,27-28H,4,6-8,12,18H2,1-3,5H3/b21-11+
InChIKeyIRROPSIYEFTXQY-SRZZPIQSSA-N
XLogP6.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde?
The IUPAC name of 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde (CID 170059245) is 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde.
What is the SMILES notation for 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde?
The canonical SMILES for 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde is C=C(c1ccccc1C=O)N(C)CC1Nc2ccc(/C(=C/CC)CCC)cc2N1CC.
What is the InChIKey of 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde?
The InChIKey is IRROPSIYEFTXQY-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H35N3O/c1-6-11-21(12-7-2)22-15-16-25-26(17-22)30(8-3)27(28-25)18-29(5)20(4)24-14-10-9-13-23(24)19-31/h9-11,13-17,19,27-28H,4,6-8,12,18H2,1-3,5H3/b21-11+.
What are the key properties of 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde?
2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde has a molecular weight of 417.60 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-ethyl-5-[(E)-hept-3-en-4-yl]-1,2-dihydrobenzimidazol-2-yl]methyl-methylamino]ethenyl]benzaldehyde is sourced from PubChem (CID 170059245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).