N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide

C29H32N4O2 — CID 139469883

IUPACN-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide
SMILESC=C(NCc1ccc2nc(CNC=O)n(CC)c2c1)OCC(C)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-4-33-28-16-23(14-15-27(28)32-29(33)18-30-20-34)17-31-22(3)35-19-21(2)25-12-8-9-13-26(25)24-10-6-5-7-11-24/h5-16,20-21,31H,3-4,17-19H2,1-2H3,(H,30,34)
InChIKeyGSMSKMDUYXRTSK-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.35
Rot. Bonds12

About N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide

N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide (PubChem CID 139469883) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide
PubChem CID139469883
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide
SMILESC=C(NCc1ccc2nc(CNC=O)n(CC)c2c1)OCC(C)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-4-33-28-16-23(14-15-27(28)32-29(33)18-30-20-34)17-31-22(3)35-19-21(2)25-12-8-9-13-26(25)24-10-6-5-7-11-24/h5-16,20-21,31H,3-4,17-19H2,1-2H3,(H,30,34)
InChIKeyGSMSKMDUYXRTSK-UHFFFAOYSA-N
XLogP5.35
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]methyl]-2-hydroxypropanamide
CID 126726341
N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]formamide
CID 2986832
methyl (2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]propanoate
CID 61151100
benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate
CID 18116769
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 17477086
2-(1,3-dioxoisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]-3-methylbutanamide
CID 55389843
N-[[1-[(1S)-1-phenylethyl]benzimidazol-2-yl]methyl]formamide
CID 7366362
N-[1-[1-ethyl-6-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68810030
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
2-[2-[(1-ethylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 54906324
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 24532369
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide?
The IUPAC name of N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide (CID 139469883) is N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide.
What is the SMILES notation for N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide?
The canonical SMILES for N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide is C=C(NCc1ccc2nc(CNC=O)n(CC)c2c1)OCC(C)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide?
The InChIKey is GSMSKMDUYXRTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-33-28-16-23(14-15-27(28)32-29(33)18-30-20-34)17-31-22(3)35-19-21(2)25-12-8-9-13-26(25)24-10-6-5-7-11-24/h5-16,20-21,31H,3-4,17-19H2,1-2H3,(H,30,34).
What are the key properties of N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide?
N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide has a molecular weight of 468.60 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-6-[[1-[2-(2-phenylphenyl)propoxy]ethenylamino]methyl]benzimidazol-2-yl]methyl]formamide is sourced from PubChem (CID 139469883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).