N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine

C19H28N4 — CID 143632415

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
SMILESCN(CCN1CCN(c2ccncc2)CC1)CC1=CCCC=C1
InChIInChI=1S/C19H28N4/c1-21(17-18-5-3-2-4-6-18)11-12-22-13-15-23(16-14-22)19-7-9-20-10-8-19/h3,5-10H,2,4,11-17H2,1H3
InChIKeyQTURJIHKLKRSDO-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.41
Rot. Bonds6

About N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine

N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine (PubChem CID 143632415) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
PubChem CID143632415
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
SMILESCN(CCN1CCN(c2ccncc2)CC1)CC1=CCCC=C1
InChIInChI=1S/C19H28N4/c1-21(17-18-5-3-2-4-6-18)11-12-22-13-15-23(16-14-22)19-7-9-20-10-8-19/h3,5-10H,2,4,11-17H2,1H3
InChIKeyQTURJIHKLKRSDO-UHFFFAOYSA-N
XLogP2.41
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine (CID 143632415) is N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine is CN(CCN1CCN(c2ccncc2)CC1)CC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine?
The InChIKey is QTURJIHKLKRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-21(17-18-5-3-2-4-6-18)11-12-22-13-15-23(16-14-22)19-7-9-20-10-8-19/h3,5-10H,2,4,11-17H2,1H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine has a molecular weight of 312.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 143632415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).