N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide

C28H30N2O6 — CID 46554620

IUPACN-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H30N2O6/c1-5-35-25-18-24(30-28(32)20-10-8-7-9-11-20)26(36-6-2)17-23(25)29-27(31)13-12-19-14-21(33-3)16-22(15-19)34-4/h7-18H,5-6H2,1-4H3,(H,29,31)(H,30,32)/b13-12+
InChIKeyCKHYXEBLQZHZNW-OUKQBFOZSA-N
MW490.56 g/mol
LogP5.41
Rot. Bonds11

About N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide

N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide (PubChem CID 46554620) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
PubChem CID46554620
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC NameN-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H30N2O6/c1-5-35-25-18-24(30-28(32)20-10-8-7-9-11-20)26(36-6-2)17-23(25)29-27(31)13-12-19-14-21(33-3)16-22(15-19)34-4/h7-18H,5-6H2,1-4H3,(H,29,31)(H,30,32)/b13-12+
InChIKeyCKHYXEBLQZHZNW-OUKQBFOZSA-N
XLogP5.41
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642597
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19236857
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 35865429
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
(E)-3-(3,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 26688134
N-(4-benzamido-2,5-diethoxyphenyl)-4-(2,5-dimethoxybenzoyl)benzamide
CID 4025593
(E)-3-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonylphenyl)prop-2-enamide
CID 55612956

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide (CID 46554620) is N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
The InChIKey is CKHYXEBLQZHZNW-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-35-25-18-24(30-28(32)20-10-8-7-9-11-20)26(36-6-2)17-23(25)29-27(31)13-12-19-14-21(33-3)16-22(15-19)34-4/h7-18H,5-6H2,1-4H3,(H,29,31)(H,30,32)/b13-12+.
What are the key properties of N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide?
N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide is sourced from PubChem (CID 46554620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).