2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide

C22H26N2O4 — CID 4682883

IUPAC2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C22H26N2O4/c1-15(2)12-13-28-19-10-8-16(14-20(19)27-3)9-11-21(25)24-18-7-5-4-6-17(18)22(23)26/h4-11,14-15H,12-13H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyWPWNPUIOIONEHJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.87
Rot. Bonds9

About 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide

2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide (PubChem CID 4682883) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
PubChem CID4682883
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C22H26N2O4/c1-15(2)12-13-28-19-10-8-16(14-20(19)27-3)9-11-21(25)24-18-7-5-4-6-17(18)22(23)26/h4-11,14-15H,12-13H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyWPWNPUIOIONEHJ-UHFFFAOYSA-N
XLogP3.87
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 5044493
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 3319250
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide?
The IUPAC name of 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide (CID 4682883) is 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide.
What is the SMILES notation for 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide?
The canonical SMILES for 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide is COc1cc(C=CC(=O)Nc2ccccc2C(N)=O)ccc1OCCC(C)C.
What is the InChIKey of 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide?
The InChIKey is WPWNPUIOIONEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)12-13-28-19-10-8-16(14-20(19)27-3)9-11-21(25)24-18-7-5-4-6-17(18)22(23)26/h4-11,14-15H,12-13H2,1-3H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide?
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide has a molecular weight of 382.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide is sourced from PubChem (CID 4682883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).