N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide

C27H28N2O5 — CID 4642597

IUPACN-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C27H28N2O5/c1-4-33-24-18-23(29-27(31)20-9-7-6-8-10-20)25(34-5-2)17-22(24)28-26(30)16-13-19-11-14-21(32-3)15-12-19/h6-18H,4-5H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBYAGXEWZBPVLDP-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.40
Rot. Bonds10

About N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide

N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide (PubChem CID 4642597) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
PubChem CID4642597
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC NameN-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C27H28N2O5/c1-4-33-24-18-23(29-27(31)20-9-7-6-8-10-20)25(34-5-2)17-22(24)28-26(30)16-13-19-11-14-21(32-3)15-12-19/h6-18H,4-5H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyBYAGXEWZBPVLDP-UHFFFAOYSA-N
XLogP5.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19236857
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 35865429
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
N-(4-benzamido-2,5-diethoxyphenyl)-4-(2,5-dimethoxybenzoyl)benzamide
CID 4025593
N-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 680257
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide?
The IUPAC name of N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide (CID 4642597) is N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide?
The canonical SMILES for N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide?
The InChIKey is BYAGXEWZBPVLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-33-24-18-23(29-27(31)20-9-7-6-8-10-20)25(34-5-2)17-22(24)28-26(30)16-13-19-11-14-21(32-3)15-12-19/h6-18H,4-5H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide?
N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide is sourced from PubChem (CID 4642597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).