methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate

C21H30N2O3 — CID 43908385

IUPACmethyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CN3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C21H30N2O3/c1-16-7-11-22(12-8-16)15-17-3-5-18(6-4-17)20(24)23-13-9-19(10-14-23)21(25)26-2/h3-6,16,19H,7-15H2,1-2H3
InChIKeyQQZZVNNXEVGMQD-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.94
Rot. Bonds4

About methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 43908385) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID43908385
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namemethyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(CN3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C21H30N2O3/c1-16-7-11-22(12-8-16)15-17-3-5-18(6-4-17)20(24)23-13-9-19(10-14-23)21(25)26-2/h3-6,16,19H,7-15H2,1-2H3
InChIKeyQQZZVNNXEVGMQD-UHFFFAOYSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
(4-methylpiperidin-1-yl)-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methanone
CID 1137062
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate (CID 43908385) is methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(CN3CCC(C)CC3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is QQZZVNNXEVGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-7-11-22(12-8-16)15-17-3-5-18(6-4-17)20(24)23-13-9-19(10-14-23)21(25)26-2/h3-6,16,19H,7-15H2,1-2H3.
What are the key properties of methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43908385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).