N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide

C26H26N2O4 — CID 6234287

IUPACN-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1OC
InChIInChI=1S/C26H26N2O4/c1-28(18-20-9-5-4-6-10-20)26(30)21-11-7-8-12-22(21)27-25(29)16-14-19-13-15-23(31-2)24(17-19)32-3/h4-17H,18H2,1-3H3,(H,27,29)/b16-14+
InChIKeyJTLUWYYXATYGDA-JQIJEIRASA-N
MW430.50 g/mol
LogP4.63
Rot. Bonds8

About N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide

N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide (PubChem CID 6234287) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
PubChem CID6234287
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC NameN-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1OC
InChIInChI=1S/C26H26N2O4/c1-28(18-20-9-5-4-6-10-20)26(30)21-11-7-8-12-22(21)27-25(29)16-14-19-13-15-23(31-2)24(17-19)32-3/h4-17H,18H2,1-3H3,(H,27,29)/b16-14+
InChIKeyJTLUWYYXATYGDA-JQIJEIRASA-N
XLogP4.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 4937429
N-[benzyl(methyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3334235
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
2-[[(E)-3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxy-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 134468923

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide (CID 6234287) is N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is JTLUWYYXATYGDA-JQIJEIRASA-N. The full InChI is InChI=1S/C26H26N2O4/c1-28(18-20-9-5-4-6-10-20)26(30)21-11-7-8-12-22(21)27-25(29)16-14-19-13-15-23(31-2)24(17-19)32-3/h4-17H,18H2,1-3H3,(H,27,29)/b16-14+.
What are the key properties of N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide?
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 430.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 6234287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).