5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid

C27H41NO7 — CID 21152653

IUPAC5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid
SMILESCCN(CCCCCO)C(C)Cc1ccccc1OC.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H29NO2.C10H12O5/c1-4-18(12-8-5-9-13-19)15(2)14-16-10-6-7-11-17(16)20-3;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3;4-5H,1-3H3,(H,11,12)
InChIKeyUQLYZUKESBXJBE-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.52
Rot. Bonds14

About 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid

5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid (PubChem CID 21152653) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid
PubChem CID21152653
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid
SMILESCCN(CCCCCO)C(C)Cc1ccccc1OC.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H29NO2.C10H12O5/c1-4-18(12-8-5-9-13-19)15(2)14-16-10-6-7-11-17(16)20-3;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3;4-5H,1-3H3,(H,11,12)
InChIKeyUQLYZUKESBXJBE-UHFFFAOYSA-N
XLogP4.52
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051147
5-[1-(2-methoxyphenyl)propan-2-yl-methylamino]pentan-1-ol
CID 65486301
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
CID 21152650
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
4-[ethyl-[(1R)-1-phenylethyl]amino]butan-1-ol
CID 129034055
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
2-methoxy-N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethylpropanamide
CID 103029189
methyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-oxoacetate
CID 112617368
3-ethyl-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
CID 71994436

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid?
The IUPAC name of 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid (CID 21152653) is 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid is CCN(CCCCCO)C(C)Cc1ccccc1OC.COc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid?
The InChIKey is UQLYZUKESBXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.C10H12O5/c1-4-18(12-8-5-9-13-19)15(2)14-16-10-6-7-11-17(16)20-3;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-7,10-11,15,19H,4-5,8-9,12-14H2,1-3H3;4-5H,1-3H3,(H,11,12).
What are the key properties of 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid?
5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid has a molecular weight of 491.63 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 21152653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).