1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone

C23H27N5O3 — CID 44783510

IUPAC1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C23H27N5O3/c1-26(2)17-10-8-16(9-11-17)23(30)27-12-13-28(21(29)15-31-3)20(14-27)22-24-18-6-4-5-7-19(18)25-22/h4-11,20H,12-15H2,1-3H3,(H,24,25)
InChIKeyRPJAKZYOJAITOU-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone

1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 44783510) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID44783510
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C23H27N5O3/c1-26(2)17-10-8-16(9-11-17)23(30)27-12-13-28(21(29)15-31-3)20(14-27)22-24-18-6-4-5-7-19(18)25-22/h4-11,20H,12-15H2,1-3H3,(H,24,25)
InChIKeyRPJAKZYOJAITOU-UHFFFAOYSA-N
XLogP2.30
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 44783551
[2-(1H-benzimidazol-2-yl)-4-(4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 44783497
methyl 4-[4-(dimethylamino)benzoyl]-1-(2-methoxyacetyl)piperazine-2-carboxylate
CID 78441950
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 44783482
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
1-[3-(1H-benzimidazol-2-yl)-4-(cyclopropanecarbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 44783495
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
2-[4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 42932459
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone (CID 44783510) is 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)CC1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is RPJAKZYOJAITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26(2)17-10-8-16(9-11-17)23(30)27-12-13-28(21(29)15-31-3)20(14-27)22-24-18-6-4-5-7-19(18)25-22/h4-11,20H,12-15H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone?
1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 421.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)-4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 44783510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).