methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate

C19H28N2O3 — CID 17217886

IUPACmethyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)14-7-11-16(12-8-14)21-18(23)20-15-9-5-13(6-10-15)17(22)24-4/h5-6,9-10,14,16H,7-8,11-12H2,1-4H3,(H2,20,21,23)
InChIKeySHBDSHAEMILNJJ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.20
Rot. Bonds3

About methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate

methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate (PubChem CID 17217886) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
PubChem CID17217886
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)14-7-11-16(12-8-14)21-18(23)20-15-9-5-13(6-10-15)17(22)24-4/h5-6,9-10,14,16H,7-8,11-12H2,1-4H3,(H2,20,21,23)
InChIKeySHBDSHAEMILNJJ-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
1-(4-tert-butylphenyl)-3-cyclopropylurea
CID 47127423
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876214
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568
4-(cyclopropylcarbamoylamino)-N,N-dimethylbenzamide
CID 47181034
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 118790178
methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 171679838
methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
CID 42393817
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
4-[(4-tert-butylcyclohexyl)amino]benzoic acid
CID 43139224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate (CID 17217886) is methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate?
The InChIKey is SHBDSHAEMILNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)14-7-11-16(12-8-14)21-18(23)20-15-9-5-13(6-10-15)17(22)24-4/h5-6,9-10,14,16H,7-8,11-12H2,1-4H3,(H2,20,21,23).
What are the key properties of methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate?
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate has a molecular weight of 332.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate is sourced from PubChem (CID 17217886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).