ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride

About ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride

ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride (PubChem CID 139621038) has the molecular formula C33H41ClN2O4 and a molecular weight of 565.15 g/mol. Its IUPAC name is ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name	ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride
PubChem CID	139621038
Molecular Formula	C33H41ClN2O4
Molecular Weight	565.15 g/mol
Exact Mass	564.28
IUPAC Name	ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride
SMILES	CCOC(=O)C(C)(C)NC(=O)c1cccc(/C=C/c2cccc(COCCCCc3ccc(CC)cc3)n2)c1.Cl
InChI	InChI=1S/C33H40N2O4.ClH/c1-5-25-16-18-26(19-17-25)11-7-8-22-38-24-30-15-10-14-29(34-30)21-20-27-12-9-13-28(23-27)31(36)35-33(3,4)32(37)39-6-2;/h9-10,12-21,23H,5-8,11,22,24H2,1-4H3,(H,35,36);1H/b21-20+;
InChIKey	XCSKGVVXTIPHQR-ANVLNOONSA-N
XLogP	6.85
TPSA	77.52 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.15
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride?

The IUPAC name of ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride (CID 139621038) is ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride.

What is the SMILES notation for ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride?

The canonical SMILES for ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride is CCOC(=O)C(C)(C)NC(=O)c1cccc(/C=C/c2cccc(COCCCCc3ccc(CC)cc3)n2)c1.Cl.

What is the InChIKey of ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride?

The InChIKey is XCSKGVVXTIPHQR-ANVLNOONSA-N. The full InChI is InChI=1S/C33H40N2O4.ClH/c1-5-25-16-18-26(19-17-25)11-7-8-22-38-24-30-15-10-14-29(34-30)21-20-27-12-9-13-28(23-27)31(36)35-33(3,4)32(37)39-6-2;/h9-10,12-21,23H,5-8,11,22,24H2,1-4H3,(H,35,36);1H/b21-20+;.

What are the key properties of ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride?

ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride has a molecular weight of 565.15 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[(E)-2-[6-[4-(4-ethylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]benzoyl]amino]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 139621038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).