N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

C29H32N2O6 — CID 19185153

IUPACN-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C29H32N2O6/c1-5-35-24-15-13-20(17-27(24)34-4)14-16-28(32)30-22-18-26(37-7-3)23(19-25(22)36-6-2)31-29(33)21-11-9-8-10-12-21/h8-19H,5-7H2,1-4H3,(H,30,32)(H,31,33)/b16-14+
InChIKeyOWEXKFVPFZLUDT-JQIJEIRASA-N
MW504.58 g/mol
LogP5.80
Rot. Bonds12

About N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 19185153) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
PubChem CID19185153
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC NameN-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(OCC)c(OC)c1
InChIInChI=1S/C29H32N2O6/c1-5-35-24-15-13-20(17-27(24)34-4)14-16-28(32)30-22-18-26(37-7-3)23(19-25(22)36-6-2)31-29(33)21-11-9-8-10-12-21/h8-19H,5-7H2,1-4H3,(H,30,32)(H,31,33)/b16-14+
InChIKeyOWEXKFVPFZLUDT-JQIJEIRASA-N
XLogP5.80
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.80
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-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19236857
N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642597
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 46554620
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The IUPAC name of N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (CID 19185153) is N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The canonical SMILES for N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)/C=C/c1ccc(OCC)c(OC)c1.
What is the InChIKey of N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The InChIKey is OWEXKFVPFZLUDT-JQIJEIRASA-N. The full InChI is InChI=1S/C29H32N2O6/c1-5-35-24-15-13-20(17-27(24)34-4)14-16-28(32)30-22-18-26(37-7-3)23(19-25(22)36-6-2)31-29(33)21-11-9-8-10-12-21/h8-19H,5-7H2,1-4H3,(H,30,32)(H,31,33)/b16-14+.
What are the key properties of N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 504.58 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 19185153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).