methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate

C16H22N2O3 — CID 18789777

IUPACmethyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(NCC(N)=O)CC1
InChIInChI=1S/C16H22N2O3/c1-21-15(20)16(12-5-3-2-4-6-12)9-7-13(8-10-16)18-11-14(17)19/h2-6,13,18H,7-11H2,1H3,(H2,17,19)
InChIKeyXEUPWVCKSDDJSV-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.11
Rot. Bonds5

About methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate

methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate (PubChem CID 18789777) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate
PubChem CID18789777
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCC(NCC(N)=O)CC1
InChIInChI=1S/C16H22N2O3/c1-21-15(20)16(12-5-3-2-4-6-12)9-7-13(8-10-16)18-11-14(17)19/h2-6,13,18H,7-11H2,1H3,(H2,17,19)
InChIKeyXEUPWVCKSDDJSV-UHFFFAOYSA-N
XLogP1.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8807699
methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
CID 163718275
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
4-carbamoyl-4-phenylcyclohexane-1-carboxylic acid
CID 115046067
4-methoxy-1-phenylcyclohexane-1-carboxylic acid
CID 23294898
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate
CID 54253775
methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
CID 154198152
cis-(1R,3R)-3-acetamido-1-phenylcyclopentane-1-carboxylic acid
CID 815452
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
CID 86839651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate (CID 18789777) is methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate is COC(=O)C1(c2ccccc2)CCC(NCC(N)=O)CC1.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate?
The InChIKey is XEUPWVCKSDDJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-15(20)16(12-5-3-2-4-6-12)9-7-13(8-10-16)18-11-14(17)19/h2-6,13,18H,7-11H2,1H3,(H2,17,19).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate?
methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)amino]-1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 18789777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).