methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C27H28N2O3 — CID 160695024

IUPACmethyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-26(30)23-15-13-21(14-16-23)20-29(27(31)28-17-6-3-7-18-28)25-12-8-11-24(19-25)22-9-4-2-5-10-22/h2,4-5,8-16,19H,3,6-7,17-18,20H2,1H3
InChIKeySLJLBFVEFWNMNI-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.75
Rot. Bonds5

About methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 160695024) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID160695024
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O3/c1-32-26(30)23-15-13-21(14-16-23)20-29(27(31)28-17-6-3-7-18-28)25-12-8-11-24(19-25)22-9-4-2-5-10-22/h2,4-5,8-16,19H,3,6-7,17-18,20H2,1H3
InChIKeySLJLBFVEFWNMNI-UHFFFAOYSA-N
XLogP5.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158141376
methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159536827
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 160695024) is methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is SLJLBFVEFWNMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-26(30)23-15-13-21(14-16-23)20-29(27(31)28-17-6-3-7-18-28)25-12-8-11-24(19-25)22-9-4-2-5-10-22/h2,4-5,8-16,19H,3,6-7,17-18,20H2,1H3.
What are the key properties of methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 160695024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).