ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate

C20H23ClN2O3 — CID 113213509

IUPACethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-26-18(24)14-5-11-17(12-6-14)23-19(25)22-13-20(2,3)15-7-9-16(21)10-8-15/h5-12H,4,13H2,1-3H3,(H2,22,23,25)
InChIKeyIABZTRSKRJJNHM-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.62
Rot. Bonds6

About ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate

ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate (PubChem CID 113213509) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate
PubChem CID113213509
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-26-18(24)14-5-11-17(12-6-14)23-19(25)22-13-20(2,3)15-7-9-16(21)10-8-15/h5-12H,4,13H2,1-3H3,(H2,22,23,25)
InChIKeyIABZTRSKRJJNHM-UHFFFAOYSA-N
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
1-(4-ethoxyphenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213639
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
CID 113213815
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate (CID 113213509) is ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate?
The InChIKey is IABZTRSKRJJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-4-26-18(24)14-5-11-17(12-6-14)23-19(25)22-13-20(2,3)15-7-9-16(21)10-8-15/h5-12H,4,13H2,1-3H3,(H2,22,23,25).
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate has a molecular weight of 374.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate is sourced from PubChem (CID 113213509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).