[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate

C16H22N2O3 — CID 90724962

IUPAC[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)NCOC(=O)C2(C)CC2(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-12(8-6-11)18-14(20)17-10-21-13(19)16(4)9-15(16,2)3/h5-8H,9-10H2,1-4H3,(H2,17,18,20)
InChIKeyBXPBVFFXTVGYBB-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.05
Rot. Bonds4

About [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate

[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate (PubChem CID 90724962) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate
PubChem CID90724962
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate
SMILESCc1ccc(NC(=O)NCOC(=O)C2(C)CC2(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-12(8-6-11)18-14(20)17-10-21-13(19)16(4)9-15(16,2)3/h5-8H,9-10H2,1-4H3,(H2,17,18,20)
InChIKeyBXPBVFFXTVGYBB-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethyl)-3-(4-methylphenyl)urea
CID 110675978
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-(4-methylphenyl)-3-(trimethylsilylmethyl)urea
CID 15490432
1-[(2,6-dimethylphenyl)methyl]-3-(4-methylphenyl)urea
CID 67763936
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
[(4-methylphenyl)carbamoylamino]methylphosphonic acid
CID 159634843
1-(2-chloroprop-2-enyl)-3-(4-methylphenyl)urea
CID 115640170
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-(azetidin-3-ylmethyl)-3-(4-methylphenyl)urea
CID 117235800
1-[4-(methanesulfonamido)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108875243
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate?
The IUPAC name of [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate (CID 90724962) is [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate is Cc1ccc(NC(=O)NCOC(=O)C2(C)CC2(C)C)cc1.
What is the InChIKey of [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate?
The InChIKey is BXPBVFFXTVGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-7-12(8-6-11)18-14(20)17-10-21-13(19)16(4)9-15(16,2)3/h5-8H,9-10H2,1-4H3,(H2,17,18,20).
What are the key properties of [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate?
[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 90724962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).