1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate

C13H15Cl2N3O3 — CID 173007516

IUPAC1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OC([2H])([2H])C([2H])([2H])C
InChIInChI=1S/C13H15Cl2N3O3/c1-2-6-21-13(20)18-12(16)17-11(19)7-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3,(H3,16,17,18,19,20)/i2D2,6D2
InChIKeyHKBVUPVSSGMLDC-QLYAIYELSA-N
MW336.21 g/mol
LogP2.72
Rot. Bonds4

About 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate

1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate (PubChem CID 173007516) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 336.21 g/mol. Its IUPAC name is 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
PubChem CID173007516
Molecular FormulaC13H15Cl2N3O3
Molecular Weight336.21 g/mol
Exact Mass335.07
IUPAC Name1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OC([2H])([2H])C([2H])([2H])C
InChIInChI=1S/C13H15Cl2N3O3/c1-2-6-21-13(20)18-12(16)17-11(19)7-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3,(H3,16,17,18,19,20)/i2D2,6D2
InChIKeyHKBVUPVSSGMLDC-QLYAIYELSA-N
XLogP2.72
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.72
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

ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
(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
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
CID 173475171
CID 173475171
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
4-(diaminomethyl)-N-[2-(2,6-dichlorophenyl)acetyl]benzamide
CID 21056391
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The IUPAC name of 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate (CID 173007516) is 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate.
What is the SMILES notation for 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The canonical SMILES for 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate is [H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)OC([2H])([2H])C([2H])([2H])C.
What is the InChIKey of 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
The InChIKey is HKBVUPVSSGMLDC-QLYAIYELSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-2-6-21-13(20)18-12(16)17-11(19)7-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3,(H3,16,17,18,19,20)/i2D2,6D2.
What are the key properties of 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate?
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate has a molecular weight of 336.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173007516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).