N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

C38H48N10O4 — CID 138649285

IUPACN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCN(CCO)CC1)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCN(CCO)CC6)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C38H48N10O4/c49-23-21-47-17-13-45(14-18-47)11-9-39-37(51)29-5-7-31-33(25-29)43-35(41-31)27-1-2-28(4-3-27)36-42-32-8-6-30(26-34(32)44-36)38(52)40-10-12-46-15-19-48(20-16-46)22-24-50/h1-8,25-26,49-50H,9-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44)
InChIKeyHUPAKLRCUKGXQO-UHFFFAOYSA-N
MW708.87 g/mol
LogP1.45
Rot. Bonds14

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138649285) has the molecular formula C38H48N10O4 and a molecular weight of 708.87 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID138649285
Molecular FormulaC38H48N10O4
Molecular Weight708.87 g/mol
Exact Mass708.39
IUPAC NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCN(CCO)CC1)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCN(CCO)CC6)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C38H48N10O4/c49-23-21-47-17-13-45(14-18-47)11-9-39-37(51)29-5-7-31-33(25-29)43-35(41-31)27-1-2-28(4-3-27)36-42-32-8-6-30(26-34(32)44-36)38(52)40-10-12-46-15-19-48(20-16-46)22-24-50/h1-8,25-26,49-50H,9-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44)
InChIKeyHUPAKLRCUKGXQO-UHFFFAOYSA-N
XLogP1.45
TPSA168.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 138618137
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
CID 110765508
N-hydroxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 122690240
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59784240
N-benzyl-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 71717004
N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649257
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (CID 138649285) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCCN1CCN(CCO)CC1)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCN6CCN(CCO)CC6)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HUPAKLRCUKGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O4/c49-23-21-47-17-13-45(14-18-47)11-9-39-37(51)29-5-7-31-33(25-29)43-35(41-31)27-1-2-28(4-3-27)36-42-32-8-6-30(26-34(32)44-36)38(52)40-10-12-46-15-19-48(20-16-46)22-24-50/h1-8,25-26,49-50H,9-24H2,(H,39,51)(H,40,52)(H,41,43)(H,42,44).
What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 708.87 g/mol, XLogP of 1.45, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).