ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate

C12H17N3O3 — CID 4191656

IUPACethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C12H17N3O3/c1-4-18-12(17)15-14-11(16)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,15,17)(H2,13,14,16)
InChIKeySDFACAKWDJAPHB-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.09
Rot. Bonds2

About ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate

ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate (PubChem CID 4191656) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
PubChem CID4191656
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C12H17N3O3/c1-4-18-12(17)15-14-11(16)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,15,17)(H2,13,14,16)
InChIKeySDFACAKWDJAPHB-UHFFFAOYSA-N
XLogP2.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
ethyl N-(methylcarbamoylamino)carbamate
CID 568737
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
1-(2,6-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973189
ethyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 112996724
2-[(2,6-dimethylphenyl)carbamoylamino]-N-ethylacetamide
CID 86987364
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate?
The IUPAC name of ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate (CID 4191656) is ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate.
What is the SMILES notation for ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate?
The canonical SMILES for ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate is CCOC(=O)NNC(=O)Nc1c(C)cccc1C.
What is the InChIKey of ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate?
The InChIKey is SDFACAKWDJAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-18-12(17)15-14-11(16)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,15,17)(H2,13,14,16).
What are the key properties of ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate?
ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate has a molecular weight of 251.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate is sourced from PubChem (CID 4191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).