ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate

C12H13Cl2N3O3 — CID 135565040

IUPACethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OCC
InChIInChI=1S/C12H13Cl2N3O3/c1-2-20-12(19)17-11(15)16-10(18)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H3,15,16,17,18,19)
InChIKeyNWKJFUNUXVXYGE-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.33
Rot. Bonds3

About ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate

ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate (PubChem CID 135565040) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
PubChem CID135565040
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC Nameethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OCC
InChIInChI=1S/C12H13Cl2N3O3/c1-2-20-12(19)17-11(15)16-10(18)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H3,15,16,17,18,19)
InChIKeyNWKJFUNUXVXYGE-UHFFFAOYSA-N
XLogP2.33
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916
CID 173475171
CID 173475171
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
N-(1-amino-2-methylpropan-2-yl)-2-(2,6-dichlorophenyl)acetamide
CID 119524754

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate (CID 135565040) is ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate is [H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OCC.
What is the InChIKey of ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The InChIKey is NWKJFUNUXVXYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c1-2-20-12(19)17-11(15)16-10(18)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H3,15,16,17,18,19).
What are the key properties of ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate has a molecular weight of 318.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135565040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).