6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C31H38N2O3 — CID 174206119

IUPAC6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCNCCc1ccc(CN(CC)c2cc(OC)ccc2C2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C31H38N2O3/c1-4-32-17-16-22-6-8-23(9-7-22)21-33(5-2)30-20-28(36-3)14-15-29(30)26-12-10-25-19-27(31(34)35)13-11-24(25)18-26/h6-9,11,13-15,19-20,26,32H,4-5,10,12,16-18,21H2,1-3H3,(H,34,35)
InChIKeyXPMIMVGKZXMXBV-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.84
Rot. Bonds11

About 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 174206119) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID174206119
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCNCCc1ccc(CN(CC)c2cc(OC)ccc2C2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C31H38N2O3/c1-4-32-17-16-22-6-8-23(9-7-22)21-33(5-2)30-20-28(36-3)14-15-29(30)26-12-10-25-19-27(31(34)35)13-11-24(25)18-26/h6-9,11,13-15,19-20,26,32H,4-5,10,12,16-18,21H2,1-3H3,(H,34,35)
InChIKeyXPMIMVGKZXMXBV-UHFFFAOYSA-N
XLogP5.84
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline
CID 158340618
6-[2-[ethyl-[[4-[2-(methylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627844
6-[2-[ethyl-[[4-[1-(ethylamino)-2-methylpropan-2-yl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626862
(6R)-6-[2-[[4-(4,4-dimethylpentyl)phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58035862
2-[(2R)-6-ethenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N,5-diethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]aniline
CID 174195295
6-[2-[ethyl-[[4-[2-(ethylamino)-2-methylpropyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66628194
(6R)-6-[2-[[4-(3-cyclohexylpropyl)phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58035839
(6R)-6-[2-[[4-[2-(cyclobutylmethylamino)ethoxy]phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626933
[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
(6R)-6-[2-[ethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023063
6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627810
N-ethyl-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-piperazin-1-ylethoxy)phenyl]methyl]aniline
CID 66627277

Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 174206119) is 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CCNCCc1ccc(CN(CC)c2cc(OC)ccc2C2CCc3cc(C(=O)O)ccc3C2)cc1.
What is the InChIKey of 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is XPMIMVGKZXMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-4-32-17-16-22-6-8-23(9-7-22)21-33(5-2)30-20-28(36-3)14-15-29(30)26-12-10-25-19-27(31(34)35)13-11-24(25)18-26/h6-9,11,13-15,19-20,26,32H,4-5,10,12,16-18,21H2,1-3H3,(H,34,35).
What are the key properties of 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 486.66 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 174206119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).