3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate

C24H34ClN5O4 — CID 160620373

IUPAC3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
SMILESCN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1.Cc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C14H21N3O3.C10H13ClN2O/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-9H,1-5H3,(H,15,18)(H,16,19);4-6H,1-3H3,(H,12,14)
InChIKeyRGPXOVWHDOKODC-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.41
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate

3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate (PubChem CID 160620373) has the molecular formula C24H34ClN5O4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
PubChem CID160620373
Molecular FormulaC24H34ClN5O4
Molecular Weight492.02 g/mol
Exact Mass491.23
IUPAC Name3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
SMILESCN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1.Cc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C14H21N3O3.C10H13ClN2O/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-9H,1-5H3,(H,15,18)(H,16,19);4-6H,1-3H3,(H,12,14)
InChIKeyRGPXOVWHDOKODC-UHFFFAOYSA-N
XLogP5.41
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
CID 136516548
(2,6-dimethylphenyl) N-(3-chloro-4-methylphenyl)carbamate
CID 7996910
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
2-(3-chloro-4-methylanilino)-N-(3-propoxyphenyl)acetamide
CID 54815945
N-(3-butan-2-yloxyphenyl)-2-(3-chloro-4-methylanilino)acetamide
CID 54815838
3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 54816056
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
N-(3-chloro-4-methylphenyl)-4-phenoxybenzamide
CID 7900446

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate (CID 160620373) is 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate is CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1.Cc1ccc(NC(=O)N(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate?
The InChIKey is RGPXOVWHDOKODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C10H13ClN2O/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-9H,1-5H3,(H,15,18)(H,16,19);4-6H,1-3H3,(H,12,14).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate?
3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate has a molecular weight of 492.02 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea;[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 160620373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).