3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid

C32H35Cl4N5O6 — CID 70616665

IUPAC3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccccc1.CNC(=O)Oc1cccc2ccccc12.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11NO2.C9H11ClN2O.C9H12N2O.C2HCl3O2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-12(2)9(13)11-8-5-3-7(10)4-6-8;1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h2-8H,1H3,(H,13,14);3-6H,1-2H3,(H,11,13);3-7H,1-2H3,(H,10,12);(H,6,7)
InChIKeyZUIAPPKQXCAJSD-UHFFFAOYSA-N
MW727.47 g/mol
LogP8.21
Rot. Bonds3

About 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid

3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid (PubChem CID 70616665) has the molecular formula C32H35Cl4N5O6 and a molecular weight of 727.47 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid
PubChem CID70616665
Molecular FormulaC32H35Cl4N5O6
Molecular Weight727.47 g/mol
Exact Mass725.13
IUPAC Name3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccccc1.CNC(=O)Oc1cccc2ccccc12.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11NO2.C9H11ClN2O.C9H12N2O.C2HCl3O2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-12(2)9(13)11-8-5-3-7(10)4-6-8;1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h2-8H,1H3,(H,13,14);3-6H,1-2H3,(H,11,13);3-7H,1-2H3,(H,10,12);(H,6,7)
InChIKeyZUIAPPKQXCAJSD-UHFFFAOYSA-N
XLogP8.21
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.47
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl N-methylcarbamate
CID 23447097
calcium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173073118
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate
CID 87504977
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-(4-chloro-2-deuteriophenyl)-1,1-dimethylurea
CID 10536010
2-(naphthalen-1-yloxycarbonylamino)acetic acid
CID 82294572
naphthalen-1-yl N-methyl-N-methylsulfanylcarbamate
CID 71356284
3-[4-[(6-chloro-2-pyridinyl)oxy]phenyl]-1,1-dimethylurea
CID 21391446
naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate
CID 1202966
3-[4-[(6-chloro-2-pyridinyl)sulfanyl]phenyl]-1,1-dimethylurea
CID 21391423
(2E)-N'-(4-chlorophenyl)-2-[dimethylamino(ethoxy)methylidene]-N-phenylpropanediamide
CID 134921217

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid (CID 70616665) is 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid is CN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccccc1.CNC(=O)Oc1cccc2ccccc12.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid?
The InChIKey is ZUIAPPKQXCAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C9H11ClN2O.C9H12N2O.C2HCl3O2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-12(2)9(13)11-8-5-3-7(10)4-6-8;1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h2-8H,1H3,(H,13,14);3-6H,1-2H3,(H,11,13);3-7H,1-2H3,(H,10,12);(H,6,7).
What are the key properties of 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid?
3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid has a molecular weight of 727.47 g/mol, XLogP of 8.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid is sourced from PubChem (CID 70616665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).