methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate

C12H15N3O4 — CID 110474058

IUPACmethyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C12H15N3O4/c1-19-12(18)15-6-8-2-4-9(5-3-8)11(17)14-7-10(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyYFGSLBFFYSCNQC-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.24
Rot. Bonds5

About methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate

methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 110474058) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID110474058
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C12H15N3O4/c1-19-12(18)15-6-8-2-4-9(5-3-8)11(17)14-7-10(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyYFGSLBFFYSCNQC-UHFFFAOYSA-N
XLogP-0.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetate
CID 43406999
4-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 119713160
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
4-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713159
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713155
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
N-(2-amino-2-oxoethyl)-4-[[[2-[(2-formamidoacetyl)amino]acetyl]amino]methyl]benzamide
CID 166953565
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111000287
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate (CID 110474058) is methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.
What is the InChIKey of methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is YFGSLBFFYSCNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-12(18)15-6-8-2-4-9(5-3-8)11(17)14-7-10(13)16/h2-5H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18).
What are the key properties of methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate?
methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 265.27 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 110474058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).