4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate

C25H35NO5 — CID 6604311

IUPAC4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1
InChIInChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m0/s1
InChIKeyVYVKHNNGDFVQGA-IBGZPJMESA-N
MW429.56 g/mol
LogP4.60
Rot. Bonds13

About 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate

4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate (PubChem CID 6604311) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
PubChem CID6604311
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1
InChIInChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m0/s1
InChIKeyVYVKHNNGDFVQGA-IBGZPJMESA-N
XLogP4.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate?
The IUPAC name of 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate (CID 6604311) is 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate.
What is the SMILES notation for 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate?
The canonical SMILES for 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate is CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1.
What is the InChIKey of 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate?
The InChIKey is VYVKHNNGDFVQGA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m0/s1.
What are the key properties of 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate?
4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate has a molecular weight of 429.56 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 6604311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).