(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate

C28H28N4O4 — CID 70288089

IUPAC(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C28H28N4O4/c1-19-6-12-23(13-7-19)36-27(34)20-8-10-21(11-9-20)29-26(33)18-31-16-14-22(15-17-31)32-25-5-3-2-4-24(25)30-28(32)35/h2-13,22H,14-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyPVPGUSBZVABHAR-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.13
Rot. Bonds6

About (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate

(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 70288089) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate
PubChem CID70288089
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C28H28N4O4/c1-19-6-12-23(13-7-19)36-27(34)20-8-10-21(11-9-20)29-26(33)18-31-16-14-22(15-17-31)32-25-5-3-2-4-24(25)30-28(32)35/h2-13,22H,14-18H2,1H3,(H,29,33)(H,30,35)
InChIKeyPVPGUSBZVABHAR-UHFFFAOYSA-N
XLogP4.13
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 102438051
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 46631964
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46672115
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881365
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
1-[4-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propoxy]phenyl]-3-methylurea;methanol
CID 110168420
N-[(3,5-difluorophenyl)methyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 60504483
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40872849
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 56810285
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate (CID 70288089) is (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate is Cc1ccc(OC(=O)c2ccc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is PVPGUSBZVABHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-6-12-23(13-7-19)36-27(34)20-8-10-21(11-9-20)29-26(33)18-31-16-14-22(15-17-31)32-25-5-3-2-4-24(25)30-28(32)35/h2-13,22H,14-18H2,1H3,(H,29,33)(H,30,35).
What are the key properties of (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate?
(4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 484.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 70288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).