methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate

C23H26N2O4 — CID 113007991

IUPACmethyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-16-6-8-17(9-7-16)14-21(26)25-12-10-18(11-13-25)22(27)24-20-5-3-4-19(15-20)23(28)29-2/h3-9,15,18H,10-14H2,1-2H3,(H,24,27)
InChIKeyFFIAGOWJHOBTIK-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 113007991) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID113007991
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-16-6-8-17(9-7-16)14-21(26)25-12-10-18(11-13-25)22(27)24-20-5-3-4-19(15-20)23(28)29-2/h3-9,15,18H,10-14H2,1-2H3,(H,24,27)
InChIKeyFFIAGOWJHOBTIK-UHFFFAOYSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462642
N-(2-ethyl-6-methylphenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113006759
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113008337
N-(2-methoxyphenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 38645839
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
N-(3-acetylphenyl)-1-propanoylpiperidine-4-carboxamide
CID 113007816
methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55633143
N-(3,4-dimethylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006448
1-[2-(4-chlorophenyl)acetyl]-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 113006490
N-(2,4-difluorophenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113008428
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
N-[(4-methoxyphenyl)methyl]-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113004350

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate (CID 113007991) is methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cc3ccc(C)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is FFIAGOWJHOBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-6-8-17(9-7-16)14-21(26)25-12-10-18(11-13-25)22(27)24-20-5-3-4-19(15-20)23(28)29-2/h3-9,15,18H,10-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(4-methylphenyl)acetyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 113007991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).