1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane

C21H35N3 — CID 166204017

IUPAC1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane
SMILESCc1ccccc1CCCN1CCCCC(N2CCN(C)CC2)C1
InChIInChI=1S/C21H35N3/c1-19-8-3-4-9-20(19)10-7-13-23-12-6-5-11-21(18-23)24-16-14-22(2)15-17-24/h3-4,8-9,21H,5-7,10-18H2,1-2H3
InChIKeyGYKJJCFSWREOMP-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane

1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane (PubChem CID 166204017) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane
PubChem CID166204017
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane
SMILESCc1ccccc1CCCN1CCCCC(N2CCN(C)CC2)C1
InChIInChI=1S/C21H35N3/c1-19-8-3-4-9-20(19)10-7-13-23-12-6-5-11-21(18-23)24-16-14-22(2)15-17-24/h3-4,8-9,21H,5-7,10-18H2,1-2H3
InChIKeyGYKJJCFSWREOMP-UHFFFAOYSA-N
XLogP3.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-methylphenyl)propyl]-4-[(3S)-1-methylpiperidin-3-yl]piperazine
CID 97023531
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
CID 97059249
1-phenyl-4-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]piperazine
CID 51636134
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 125165105
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethyl-N-(2-methylphenyl)propanamide
CID 91835004
2-[2-(2-fluorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930326
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N,N-dimethylpropan-1-amine
CID 115824853
6-[3-(2-methylphenyl)propyl]-6-azabicyclo[3.2.0]heptane
CID 86770947
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
CID 22252291

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane?
The IUPAC name of 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane (CID 166204017) is 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane.
What is the SMILES notation for 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane?
The canonical SMILES for 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane is Cc1ccccc1CCCN1CCCCC(N2CCN(C)CC2)C1.
What is the InChIKey of 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane?
The InChIKey is GYKJJCFSWREOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c1-19-8-3-4-9-20(19)10-7-13-23-12-6-5-11-21(18-23)24-16-14-22(2)15-17-24/h3-4,8-9,21H,5-7,10-18H2,1-2H3.
What are the key properties of 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane?
1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane has a molecular weight of 329.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane is sourced from PubChem (CID 166204017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).