4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate

C25H35NO5 — CID 71749916

IUPAC4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1ccc(C(=O)OCCCCN(CC)C(C)Cc2ccc(OC)cc2)cc1OC([2H])([2H])[2H]
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/i4D3,5D3
InChIKeyVYVKHNNGDFVQGA-RKAHMFOGSA-N
MW435.59 g/mol
LogP4.60
Rot. Bonds15

About 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate

4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate (PubChem CID 71749916) has the molecular formula C25H35NO5 and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate.

Molecular Properties

Compound Name4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate
PubChem CID71749916
Molecular FormulaC25H35NO5
Molecular Weight435.59 g/mol
Exact Mass435.29
IUPAC Name4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1ccc(C(=O)OCCCCN(CC)C(C)Cc2ccc(OC)cc2)cc1OC([2H])([2H])[2H]
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/i4D3,5D3
InChIKeyVYVKHNNGDFVQGA-RKAHMFOGSA-N
XLogP4.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
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-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate?
The IUPAC name of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate (CID 71749916) is 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate.
What is the SMILES notation for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate?
The canonical SMILES for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate is [2H]C([2H])([2H])Oc1ccc(C(=O)OCCCCN(CC)C(C)Cc2ccc(OC)cc2)cc1OC([2H])([2H])[2H].
What is the InChIKey of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate?
The InChIKey is VYVKHNNGDFVQGA-RKAHMFOGSA-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/i4D3,5D3.
What are the key properties of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate?
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate has a molecular weight of 435.59 g/mol, XLogP of 4.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate is sourced from PubChem (CID 71749916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).