N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide

C39H42N4O2 — CID 59644209

IUPACN,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N(C)Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C39H42N4O2/c1-30-26-37(35-18-9-10-19-36(35)40-30)41-33-16-11-17-34(27-33)45-25-24-43-22-20-39(21-23-43,28-31-12-5-3-6-13-31)38(44)42(2)29-32-14-7-4-8-15-32/h3-19,26-27H,20-25,28-29H2,1-2H3,(H,40,41)
InChIKeyOZSOSMPEFMCQRQ-UHFFFAOYSA-N
MW598.79 g/mol
LogP7.65
Rot. Bonds11

About N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide

N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 59644209) has the molecular formula C39H42N4O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID59644209
Molecular FormulaC39H42N4O2
Molecular Weight598.79 g/mol
Exact Mass598.33
IUPAC NameN,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N(C)Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C39H42N4O2/c1-30-26-37(35-18-9-10-19-36(35)40-30)41-33-16-11-17-34(27-33)45-25-24-43-22-20-39(21-23-43,28-31-12-5-3-6-13-31)38(44)42(2)29-32-14-7-4-8-15-32/h3-19,26-27H,20-25,28-29H2,1-2H3,(H,40,41)
InChIKeyOZSOSMPEFMCQRQ-UHFFFAOYSA-N
XLogP7.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide (CID 59644209) is N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide is Cc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)N(C)Cc4ccccc4)CC3)c2)c2ccccc2n1.
What is the InChIKey of N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is OZSOSMPEFMCQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O2/c1-30-26-37(35-18-9-10-19-36(35)40-30)41-33-16-11-17-34(27-33)45-25-24-43-22-20-39(21-23-43,28-31-12-5-3-6-13-31)38(44)42(2)29-32-14-7-4-8-15-32/h3-19,26-27H,20-25,28-29H2,1-2H3,(H,40,41).
What are the key properties of N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide?
N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 59644209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).