ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate

C11H14ClN3O3 — CID 4307615

IUPACethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C11H14ClN3O3/c1-3-18-11(17)15-14-10(16)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,15,17)(H2,13,14,16)
InChIKeyHUWVJGQEUQOAEP-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.43
Rot. Bonds2

About ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate

ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate (PubChem CID 4307615) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
PubChem CID4307615
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Nameethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C11H14ClN3O3/c1-3-18-11(17)15-14-10(16)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,15,17)(H2,13,14,16)
InChIKeyHUWVJGQEUQOAEP-UHFFFAOYSA-N
XLogP2.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.43
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-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
1-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenyl)urea
CID 108991826
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
ethyl 3-(4-chloro-2-methylanilino)-2-hydroxyimino-3-oxopropanoate
CID 163220422
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
CID 4191656
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
CID 47266788

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate?
The IUPAC name of ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate (CID 4307615) is ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate is CCOC(=O)NNC(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate?
The InChIKey is HUWVJGQEUQOAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-3-18-11(17)15-14-10(16)13-9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H,15,17)(H2,13,14,16).
What are the key properties of ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate?
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate has a molecular weight of 271.70 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate is sourced from PubChem (CID 4307615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).