N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

C24H35N3O3 — CID 86886112

IUPACN-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCCOc1c(OC)cc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1OC
InChIInChI=1S/C24H35N3O3/c1-5-30-24-22(28-3)15-19(16-23(24)29-4)17-25-21(20-9-7-6-8-10-20)18-27-13-11-26(2)12-14-27/h6-10,15-16,21,25H,5,11-14,17-18H2,1-4H3
InChIKeyKPVPMTQTOCAVOO-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.18
Rot. Bonds10

About N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (PubChem CID 86886112) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.

Molecular Properties

Compound NameN-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
PubChem CID86886112
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCCOc1c(OC)cc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1OC
InChIInChI=1S/C24H35N3O3/c1-5-30-24-22(28-3)15-19(16-23(24)29-4)17-25-21(20-9-7-6-8-10-20)18-27-13-11-26(2)12-14-27/h6-10,15-16,21,25H,5,11-14,17-18H2,1-4H3
InChIKeyKPVPMTQTOCAVOO-UHFFFAOYSA-N
XLogP3.18
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
N-[(3,4-diethoxyphenyl)methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 78825398
(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265451
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823898
(1S)-N-[(2,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265427
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 119125069
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 86879709
2-(4-methylpiperazin-1-yl)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1-phenylethanamine
CID 86941178
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 86886111
(1S)-N-benzyl-1-phenyl-2-piperidin-1-ylethanamine
CID 11254892
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823901
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959763

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The IUPAC name of N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (CID 86886112) is N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.
What is the SMILES notation for N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The canonical SMILES for N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is CCOc1c(OC)cc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The InChIKey is KPVPMTQTOCAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-5-30-24-22(28-3)15-19(16-23(24)29-4)17-25-21(20-9-7-6-8-10-20)18-27-13-11-26(2)12-14-27/h6-10,15-16,21,25H,5,11-14,17-18H2,1-4H3.
What are the key properties of N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine has a molecular weight of 413.56 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is sourced from PubChem (CID 86886112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).