(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane

C21H35N3 — CID 97059249

IUPAC(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
SMILESCCc1ccc(CCN2CCCC[C@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C21H35N3/c1-3-19-7-9-20(10-8-19)11-13-23-12-5-4-6-21(18-23)24-16-14-22(2)15-17-24/h7-10,21H,3-6,11-18H2,1-2H3/t21-/m0/s1
InChIKeyFPBRBGATNWIDGN-NRFANRHFSA-N
MW329.53 g/mol
LogP2.89
Rot. Bonds5

About (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane

(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane (PubChem CID 97059249) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane.

Molecular Properties

Compound Name(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
PubChem CID97059249
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
SMILESCCc1ccc(CCN2CCCC[C@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C21H35N3/c1-3-19-7-9-20(10-8-19)11-13-23-12-5-4-6-21(18-23)24-16-14-22(2)15-17-24/h7-10,21H,3-6,11-18H2,1-2H3/t21-/m0/s1
InChIKeyFPBRBGATNWIDGN-NRFANRHFSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162078
1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane
CID 166204017
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
1-[1-[(5-ethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 77085193
1-[(3R)-1-[(5-ethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 99931796
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071
1-(2-methoxyphenyl)-4-[1-(2-phenylethyl)piperidin-3-yl]piperazine
CID 45237596
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-[2-(cyclohexen-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107854223
2-[2-(furan-2-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926000

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane?
The IUPAC name of (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane (CID 97059249) is (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane.
What is the SMILES notation for (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane?
The canonical SMILES for (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane is CCc1ccc(CCN2CCCC[C@H](N3CCN(C)CC3)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane?
The InChIKey is FPBRBGATNWIDGN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H35N3/c1-3-19-7-9-20(10-8-19)11-13-23-12-5-4-6-21(18-23)24-16-14-22(2)15-17-24/h7-10,21H,3-6,11-18H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane?
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane has a molecular weight of 329.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane is sourced from PubChem (CID 97059249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).