methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate

C26H27N3O3 — CID 158775998

IUPACmethyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h5-14,17-18H,2-4,15-16,19H2,1H3
InChIKeyMCQXDQHGTDGQRM-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.15
Rot. Bonds5

About methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate

methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate (PubChem CID 158775998) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
PubChem CID158775998
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h5-14,17-18H,2-4,15-16,19H2,1H3
InChIKeyMCQXDQHGTDGQRM-UHFFFAOYSA-N
XLogP5.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
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-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
CID 140894414
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
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
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-pyridin-3-ylphenyl)thiomorpholine-4-carboxamide
CID 163641418
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate (CID 158775998) is methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3cccnc3)c2)cc1.
What is the InChIKey of methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
The InChIKey is MCQXDQHGTDGQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-32-25(30)21-12-10-20(11-13-21)19-29(26(31)28-15-3-2-4-16-28)24-9-5-7-22(17-24)23-8-6-14-27-18-23/h5-14,17-18H,2-4,15-16,19H2,1H3.
What are the key properties of methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate?
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate is sourced from PubChem (CID 158775998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).