[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C37H48N2O4 — CID 66625867

IUPAC[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCCN(Cc1ccc(OC2CCN(C)CC2)cc1)c1cc(OC)ccc1C1CCc2cc(OC(=O)C(C)(C)C)ccc2C1
InChIInChI=1S/C37H48N2O4/c1-7-39(25-26-8-13-30(14-9-26)42-31-18-20-38(5)21-19-31)35-24-32(41-6)16-17-34(35)29-11-10-28-23-33(15-12-27(28)22-29)43-36(40)37(2,3)4/h8-9,12-17,23-24,29,31H,7,10-11,18-22,25H2,1-6H3
InChIKeyQWEIBZRFKLQXOH-UHFFFAOYSA-N
MW584.80 g/mol
LogP7.42
Rot. Bonds9

About [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 66625867) has the molecular formula C37H48N2O4 and a molecular weight of 584.80 g/mol. Its IUPAC name is [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID66625867
Molecular FormulaC37H48N2O4
Molecular Weight584.80 g/mol
Exact Mass584.36
IUPAC Name[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCCN(Cc1ccc(OC2CCN(C)CC2)cc1)c1cc(OC)ccc1C1CCc2cc(OC(=O)C(C)(C)C)ccc2C1
InChIInChI=1S/C37H48N2O4/c1-7-39(25-26-8-13-30(14-9-26)42-31-18-20-38(5)21-19-31)35-24-32(41-6)16-17-34(35)29-11-10-28-23-33(15-12-27(28)22-29)43-36(40)37(2,3)4/h8-9,12-17,23-24,29,31H,7,10-11,18-22,25H2,1-6H3
InChIKeyQWEIBZRFKLQXOH-UHFFFAOYSA-N
XLogP7.42
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-Cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314264
3-Cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314300
3-Cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314448
3-Cyclopropyl-3-[3-[[1-(5-methoxy-2-propan-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314488
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314511
1-(3-Methoxyphenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145969587
4-[4-(3-Methoxyphenyl)piperazin-1-yl]benzo[h]chromen-2-one
CID 155527256
3-Cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid
CID 162661357
6-(2-(Ethylamino)-4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl pivalate
CID 57934095
Propanoic acid, 2,2-dimethyl-, (6R)-6-[2-(ethylamino)-4-methoxyphenyl]-5,6,7,8-tetrahydro-2-naphthalenyl ester
CID 57934253
(R)-2-(4-((ethyl(5-methoxy-2-(6-(pivaloyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl)amino)methyl)phenyl)acetic acid
CID 57934495
4-[[3-(Diethylamino)phenoxy]methyl]benzo[h]chromen-2-one
CID 76318785

Frequently Asked Questions

What is the IUPAC name of [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 66625867) is [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CCN(Cc1ccc(OC2CCN(C)CC2)cc1)c1cc(OC)ccc1C1CCc2cc(OC(=O)C(C)(C)C)ccc2C1.
What is the InChIKey of [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is QWEIBZRFKLQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O4/c1-7-39(25-26-8-13-30(14-9-26)42-31-18-20-38(5)21-19-31)35-24-32(41-6)16-17-34(35)29-11-10-28-23-33(15-12-27(28)22-29)43-36(40)37(2,3)4/h8-9,12-17,23-24,29,31H,7,10-11,18-22,25H2,1-6H3.
What are the key properties of [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 584.80 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66625867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).