4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate

C30H37NO3 — CID 3051145

IUPAC4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate
SMILESCCN(CCCCOC(=O)C(c1ccccc1)c1ccccc1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C30H37NO3/c1-4-31(24(2)23-25-17-19-28(33-3)20-18-25)21-11-12-22-34-30(32)29(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,4,11-12,21-23H2,1-3H3
InChIKeyQRWXIZGPDSZWBV-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.10
Rot. Bonds13

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

4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate (PubChem CID 3051145) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate.

Molecular Properties

Compound Name4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate
PubChem CID3051145
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate
SMILESCCN(CCCCOC(=O)C(c1ccccc1)c1ccccc1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C30H37NO3/c1-4-31(24(2)23-25-17-19-28(33-3)20-18-25)21-11-12-22-34-30(32)29(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,4,11-12,21-23H2,1-3H3
InChIKeyQRWXIZGPDSZWBV-UHFFFAOYSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-diphenylacetate?
The IUPAC name of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate (CID 3051145) is 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate.
What is the SMILES notation for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate?
The canonical SMILES for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate is CCN(CCCCOC(=O)C(c1ccccc1)c1ccccc1)C(C)Cc1ccc(OC)cc1.
What is the InChIKey of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate?
The InChIKey is QRWXIZGPDSZWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-4-31(24(2)23-25-17-19-28(33-3)20-18-25)21-11-12-22-34-30(32)29(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,4,11-12,21-23H2,1-3H3.
What are the key properties of 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate?
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate has a molecular weight of 459.63 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 2,2-diphenylacetate is sourced from PubChem (CID 3051145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).