N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride

C18H22Cl2N4O3 — CID 90643575

IUPACN-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl.Cl
InChIInChI=1S/C18H21ClN4O3.ClH/c1-25-17-5-4-13(9-16(17)19)22-18(24)23-8-7-21-10-14(23)12-26-15-3-2-6-20-11-15;/h2-6,9,11,14,21H,7-8,10,12H2,1H3,(H,22,24);1H
InChIKeyYXVBKPDMQWCFGZ-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.05
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride

N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 90643575) has the molecular formula C18H22Cl2N4O3 and a molecular weight of 413.31 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
PubChem CID90643575
Molecular FormulaC18H22Cl2N4O3
Molecular Weight413.31 g/mol
Exact Mass412.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl.Cl
InChIInChI=1S/C18H21ClN4O3.ClH/c1-25-17-5-4-13(9-16(17)19)22-18(24)23-8-7-21-10-14(23)12-26-15-3-2-6-20-11-15;/h2-6,9,11,14,21H,7-8,10,12H2,1H3,(H,22,24);1H
InChIKeyYXVBKPDMQWCFGZ-UHFFFAOYSA-N
XLogP3.05
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride (CID 90643575) is N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride is COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1Cl.Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is YXVBKPDMQWCFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3.ClH/c1-25-17-5-4-13(9-16(17)19)22-18(24)23-8-7-21-10-14(23)12-26-15-3-2-6-20-11-15;/h2-6,9,11,14,21H,7-8,10,12H2,1H3,(H,22,24);1H.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride?
N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 413.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 90643575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).