3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

C23H27NO5 — CID 1182652

IUPAC3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1
InChIInChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+
InChIKeyDEMYCDTWNMZHSN-KPKJPENVSA-N
MW397.47 g/mol
LogP4.56
Rot. Bonds9

About 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1182652) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1182652
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1
InChIInChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+
InChIKeyDEMYCDTWNMZHSN-KPKJPENVSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Otilonium Bromide
CID 72092
Ethopabate
CID 6034
Otilonium
CID 72093
Ethyl 4-(benzoylamino)benzoate
CID 12914
Methyl 4-(acetylamino)-2-methoxybenzoate
CID 77720
Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457069
N-(4-benzoylphenyl)-3-methoxybenzamide
CID 837710
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
3-methoxy-N-(4-methylphenyl)benzamide
CID 827641
4-[(3-Methoxybenzoyl)amino]benzoic acid
CID 3240131
Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
2-methoxy-N-(4-methylphenyl)benzamide
CID 780793

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 1182652) is 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1.
What is the InChIKey of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is DEMYCDTWNMZHSN-KPKJPENVSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+.
What are the key properties of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1182652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).