methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate

C18H22N2O5 — CID 3483088

IUPACmethyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccccc1C(=O)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C18H22N2O5/c1-19-15(22)13-9-5-4-8-12(13)14(21)16(23)20-18(17(24)25-2)10-6-3-7-11-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPNUGJIMBOJJCHW-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.22
Rot. Bonds5

About methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate (PubChem CID 3483088) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
PubChem CID3483088
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccccc1C(=O)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C18H22N2O5/c1-19-15(22)13-9-5-4-8-12(13)14(21)16(23)20-18(17(24)25-2)10-6-3-7-11-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPNUGJIMBOJJCHW-UHFFFAOYSA-N
XLogP1.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 39118078
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286
methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 134003396
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 120619655
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119701267
methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
CID 120608576
methyl 1-[[(1S,2S)-2-(2-methoxyphenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylate
CID 95278927

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate (CID 3483088) is methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate is CNC(=O)c1ccccc1C(=O)C(=O)NC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is PNUGJIMBOJJCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-19-15(22)13-9-5-4-8-12(13)14(21)16(23)20-18(17(24)25-2)10-6-3-7-11-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 3483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).