2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate

C12H17N3O3 — CID 83209981

IUPAC2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate
SMILESCc1ccccc1NC(=O)CNCCOC(N)=O
InChIInChI=1S/C12H17N3O3/c1-9-4-2-3-5-10(9)15-11(16)8-14-6-7-18-12(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17)(H,15,16)
InChIKeyDIQHJHFIMOTEML-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.62
Rot. Bonds6

About 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate

2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate (PubChem CID 83209981) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate
PubChem CID83209981
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate
SMILESCc1ccccc1NC(=O)CNCCOC(N)=O
InChIInChI=1S/C12H17N3O3/c1-9-4-2-3-5-10(9)15-11(16)8-14-6-7-18-12(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17)(H,15,16)
InChIKeyDIQHJHFIMOTEML-UHFFFAOYSA-N
XLogP0.62
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(hex-5-ynylamino)-N-(2-methylphenyl)acetamide
CID 106211416
3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylbenzamide
CID 119711741
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]acetamide
CID 60848997
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
2-(2-methoxyethylamino)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
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(2-methylphenyl)urea;phosphane
CID 175888509
2-(propylamino)-N-[2-[[2-(propylamino)acetyl]amino]phenyl]acetamide;hydrochloride
CID 54601113
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
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N-(2-methylphenyl)-3-oxobutanamide
CID 7154

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate?
The IUPAC name of 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate (CID 83209981) is 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate is Cc1ccccc1NC(=O)CNCCOC(N)=O.
What is the InChIKey of 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate?
The InChIKey is DIQHJHFIMOTEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-4-2-3-5-10(9)15-11(16)8-14-6-7-18-12(13)17/h2-5,14H,6-8H2,1H3,(H2,13,17)(H,15,16).
What are the key properties of 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate?
2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate has a molecular weight of 251.29 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate is sourced from PubChem (CID 83209981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).