butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate

C21H26N2O4 — CID 3250064

IUPACbutyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H26N2O4/c1-3-4-14-27-20(24)18-10-5-6-11-19(18)23-21(25)22-13-12-16-8-7-9-17(15-16)26-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyDNOWLPDFMICSDF-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.02
Rot. Bonds9

About butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate

butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate (PubChem CID 3250064) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
PubChem CID3250064
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebutyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H26N2O4/c1-3-4-14-27-20(24)18-10-5-6-11-19(18)23-21(25)22-13-12-16-8-7-9-17(15-16)26-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyDNOWLPDFMICSDF-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
ethyl 2-[[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948749
1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886567
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
1-(2-amino-5-methylphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901077

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate (CID 3250064) is butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCCc1cccc(OC)c1.
What is the InChIKey of butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate?
The InChIKey is DNOWLPDFMICSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-4-14-27-20(24)18-10-5-6-11-19(18)23-21(25)22-13-12-16-8-7-9-17(15-16)26-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,25).
What are the key properties of butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate?
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 3250064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).