ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate

C25H40N2O4 — CID 142383558

IUPACethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)COC)c1
InChIInChI=1S/C25H40N2O4/c1-6-31-25(29)14-19(4)20-12-13-23(22(15-20)26-24(28)17-30-5)27(16-18(2)3)21-10-8-7-9-11-21/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3,(H,26,28)
InChIKeyWHAIIGKFTCTFTH-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.12
Rot. Bonds11

About ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate

ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate (PubChem CID 142383558) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
PubChem CID142383558
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nameethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)COC)c1
InChIInChI=1S/C25H40N2O4/c1-6-31-25(29)14-19(4)20-12-13-23(22(15-20)26-24(28)17-30-5)27(16-18(2)3)21-10-8-7-9-11-21/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3,(H,26,28)
InChIKeyWHAIIGKFTCTFTH-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate?
The IUPAC name of ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate (CID 142383558) is ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate.
What is the SMILES notation for ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate?
The canonical SMILES for ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate is CCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)COC)c1.
What is the InChIKey of ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate?
The InChIKey is WHAIIGKFTCTFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-6-31-25(29)14-19(4)20-12-13-23(22(15-20)26-24(28)17-30-5)27(16-18(2)3)21-10-8-7-9-11-21/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3,(H,26,28).
What are the key properties of ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate?
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate has a molecular weight of 432.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate is sourced from PubChem (CID 142383558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).