N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

C36H38N6O2 — CID 138649511

IUPACN-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCCCCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C36H38N6O2/c1-4-5-6-21-44-29-15-11-25(12-16-29)35-39-31-18-14-28(23-33(31)41-35)27-13-17-30-32(22-27)40-34(38-30)24-7-9-26(10-8-24)36(43)37-19-20-42(2)3/h7-18,22-23H,4-6,19-21H2,1-3H3,(H,37,43)(H,38,40)(H,39,41)
InChIKeyZOCDVILSGUYPNI-UHFFFAOYSA-N
MW586.74 g/mol
LogP7.30
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (PubChem CID 138649511) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
PubChem CID138649511
Molecular FormulaC36H38N6O2
Molecular Weight586.74 g/mol
Exact Mass586.31
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
SMILESCCCCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C36H38N6O2/c1-4-5-6-21-44-29-15-11-25(12-16-29)35-39-31-18-14-28(23-33(31)41-35)27-13-17-30-32(22-27)40-34(38-30)24-7-9-26(10-8-24)36(43)37-19-20-42(2)3/h7-18,22-23H,4-6,19-21H2,1-3H3,(H,37,43)(H,38,40)(H,39,41)
InChIKeyZOCDVILSGUYPNI-UHFFFAOYSA-N
XLogP7.30
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[2-[2-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 138649300
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[7-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]heptyl]benzamide
CID 138649534
4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[6-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]hexyl]benzamide
CID 138650082
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[4-[[4-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649311
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate
CID 138649532
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
4-(1H-benzimidazol-2-yl)-N-butylbenzamide
CID 100577263
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-heptoxybenzamide
CID 3131474
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide (CID 138649511) is N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is CCCCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is ZOCDVILSGUYPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c1-4-5-6-21-44-29-15-11-25(12-16-29)35-39-31-18-14-28(23-33(31)41-35)27-13-17-30-32(22-27)40-34(38-30)24-7-9-26(10-8-24)36(43)37-19-20-42(2)3/h7-18,22-23H,4-6,19-21H2,1-3H3,(H,37,43)(H,38,40)(H,39,41).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 586.74 g/mol, XLogP of 7.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 138649511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).