3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one

C25H36N4O5 — CID 66556471

IUPAC3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
SMILESCOCCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(C(C)=O)CC3)CC1)c(=O)n2C
InChIInChI=1S/C25H36N4O5/c1-18(30)27-10-12-28(13-11-27)24(31)20-6-4-19(5-7-20)17-29-23-16-21(34-15-14-33-3)8-9-22(23)26(2)25(29)32/h8-9,16,19-20H,4-7,10-15,17H2,1-3H3
InChIKeyZOXGJYVDYZYMQD-UHFFFAOYSA-N
MW472.59 g/mol
LogP1.86
Rot. Bonds7

About 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one

3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one (PubChem CID 66556471) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
PubChem CID66556471
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
SMILESCOCCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(C(C)=O)CC3)CC1)c(=O)n2C
InChIInChI=1S/C25H36N4O5/c1-18(30)27-10-12-28(13-11-27)24(31)20-6-4-19(5-7-20)17-29-23-16-21(34-15-14-33-3)8-9-22(23)26(2)25(29)32/h8-9,16,19-20H,4-7,10-15,17H2,1-3H3
InChIKeyZOXGJYVDYZYMQD-UHFFFAOYSA-N
XLogP1.86
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555968
5-methoxy-1-methyl-3-[[4-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123734059
N-methoxy-1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 123890001
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 70819195
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide
CID 160798164
5-chloro-3-methyl-1-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one
CID 123779073
1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 123770507
3-[(4-acetylcyclohexyl)methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]-3-pyridin-4-ylpropane-1,3-dione
CID 162266018
N-(2-chloro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123754377
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554593
N-(1,2-dimethylbenzimidazol-5-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554764
N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66557154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one (CID 66556471) is 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one is COCCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(C(C)=O)CC3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one?
The InChIKey is ZOXGJYVDYZYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-18(30)27-10-12-28(13-11-27)24(31)20-6-4-19(5-7-20)17-29-23-16-21(34-15-14-33-3)8-9-22(23)26(2)25(29)32/h8-9,16,19-20H,4-7,10-15,17H2,1-3H3.
What are the key properties of 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one?
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one has a molecular weight of 472.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 66556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).