ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate

C22H27NO3 — CID 127040017

IUPACethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C22H27NO3/c1-4-18(22(25)26-5-2)14-17-10-12-19(13-11-17)21(24)23-15-20-9-7-6-8-16(20)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyMMWPZEAWMUUIBU-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.06
Rot. Bonds8

About ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 127040017) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID127040017
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C)cc1
InChIInChI=1S/C22H27NO3/c1-4-18(22(25)26-5-2)14-17-10-12-19(13-11-17)21(24)23-15-20-9-7-6-8-16(20)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyMMWPZEAWMUUIBU-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate (CID 127040017) is ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C)cc1.
What is the InChIKey of ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is MMWPZEAWMUUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-18(22(25)26-5-2)14-17-10-12-19(13-11-17)21(24)23-15-20-9-7-6-8-16(20)3/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 353.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 127040017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).