methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

C22H29N3O2 — CID 45199818

IUPACmethyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCCN(Cc1ccncc1)C1CCCN(Cc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C22H29N3O2/c1-3-25(16-19-10-12-23-13-11-19)21-5-4-14-24(17-21)15-18-6-8-20(9-7-18)22(26)27-2/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyCQRBGGQIPMCDIO-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.35
Rot. Bonds7

About methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 45199818) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID45199818
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Namemethyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCCN(Cc1ccncc1)C1CCCN(Cc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C22H29N3O2/c1-3-25(16-19-10-12-23-13-11-19)21-5-4-14-24(17-21)15-18-6-8-20(9-7-18)22(26)27-2/h6-13,21H,3-5,14-17H2,1-2H3
InChIKeyCQRBGGQIPMCDIO-UHFFFAOYSA-N
XLogP3.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 45173407
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
N-ethyl-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 45190430
(3S)-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 29088331
N-cyclohexyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
CID 45236422
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
2-[(3S)-3-[benzyl(ethyl)amino]piperidin-1-yl]acetic acid
CID 66567272
1-benzyl-N-[(2-methyl-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 166245265
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
(3R)-N,N-diethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 26457997
3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
CID 45188632
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (CID 45199818) is methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is CCN(Cc1ccncc1)C1CCCN(Cc2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is CQRBGGQIPMCDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-25(16-19-10-12-23-13-11-19)21-5-4-14-24(17-21)15-18-6-8-20(9-7-18)22(26)27-2/h6-13,21H,3-5,14-17H2,1-2H3.
What are the key properties of methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 367.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 45199818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).