ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene

C24H38N4O — CID 172594231

IUPACethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene
SMILESC=CC.CC.COc1ccc(N2CCN(CCNCc3ccccn3)CC2)cc1
InChIInChI=1S/C19H26N4O.C3H6.C2H6/c1-24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-10-20-16-17-4-2-3-9-21-17;1-3-2;1-2/h2-9,20H,10-16H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyYIZAVTQMPHHNPM-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.22
Rot. Bonds7

About ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene

ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene (PubChem CID 172594231) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene
PubChem CID172594231
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Nameethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene
SMILESC=CC.CC.COc1ccc(N2CCN(CCNCc3ccccn3)CC2)cc1
InChIInChI=1S/C19H26N4O.C3H6.C2H6/c1-24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-10-20-16-17-4-2-3-9-21-17;1-3-2;1-2/h2-9,20H,10-16H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyYIZAVTQMPHHNPM-UHFFFAOYSA-N
XLogP4.22
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 172594232
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyridin-2-amine
CID 66864566
2-(4-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 55024068
4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 108989094
6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 112873258
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
2-(4-propan-2-ylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 103503493
N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 142679571
2-(4-methylazepan-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63626313
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene?
The IUPAC name of ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene (CID 172594231) is ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene.
What is the SMILES notation for ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene?
The canonical SMILES for ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene is C=CC.CC.COc1ccc(N2CCN(CCNCc3ccccn3)CC2)cc1.
What is the InChIKey of ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene?
The InChIKey is YIZAVTQMPHHNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.C3H6.C2H6/c1-24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-10-20-16-17-4-2-3-9-21-17;1-3-2;1-2/h2-9,20H,10-16H2,1H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene?
ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene has a molecular weight of 398.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine;prop-1-ene is sourced from PubChem (CID 172594231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).