[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone

C30H30N4O4 — CID 59784962

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1
InChIInChI=1S/C30H30N4O4/c1-19-28(20-6-4-3-5-7-20)22-17-26(37-2)23(18-27(22)38-19)29-31-24-9-8-21(16-25(24)32-29)30(36)34-12-10-33(11-13-34)14-15-35/h3-9,16-18,35H,10-15H2,1-2H3,(H,31,32)
InChIKeyTYAAUNCAVGSDLD-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.71
Rot. Bonds6

About [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone (PubChem CID 59784962) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone
PubChem CID59784962
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1
InChIInChI=1S/C30H30N4O4/c1-19-28(20-6-4-3-5-7-20)22-17-26(37-2)23(18-27(22)38-19)29-31-24-9-8-21(16-25(24)32-29)30(36)34-12-10-33(11-13-34)14-15-35/h3-9,16-18,35H,10-15H2,1-2H3,(H,31,32)
InChIKeyTYAAUNCAVGSDLD-UHFFFAOYSA-N
XLogP4.71
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 59785217
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
(4-benzylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
CID 100580536
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
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
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
[4-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethyl]piperazin-1-yl]-phenylmethanone
CID 130317673

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone (CID 59784962) is [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone is COc1cc2c(-c3ccccc3)c(C)oc2cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is TYAAUNCAVGSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-28(20-6-4-3-5-7-20)22-17-26(37-2)23(18-27(22)38-19)29-31-24-9-8-21(16-25(24)32-29)30(36)34-12-10-33(11-13-34)14-15-35/h3-9,16-18,35H,10-15H2,1-2H3,(H,31,32).
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 510.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 59784962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).