1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea

C12H16Cl3N3O — CID 843404

IUPAC1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea
SMILESCc1ccccc1N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8-6-4-5-7-9(8)16-10(12(13,14)15)17-11(19)18(2)3/h4-7,10,16H,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyWUCDVSDELVHDKG-SNVBAGLBSA-N
MW324.64 g/mol
LogP3.37
Rot. Bonds3

About 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea (PubChem CID 843404) has the molecular formula C12H16Cl3N3O and a molecular weight of 324.64 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea
PubChem CID843404
Molecular FormulaC12H16Cl3N3O
Molecular Weight324.64 g/mol
Exact Mass323.04
IUPAC Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea
SMILESCc1ccccc1N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8-6-4-5-7-9(8)16-10(12(13,14)15)17-11(19)18(2)3/h4-7,10,16H,1-3H3,(H,17,19)/t10-/m1/s1
InChIKeyWUCDVSDELVHDKG-SNVBAGLBSA-N
XLogP3.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
CID 1105165
1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
CID 46494814
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
CID 5184209
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea
CID 3090822
2-methyl-N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 2843811
1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 3091296
2-methyl-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]propanamide
CID 3092639
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
4-methyl-N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379540
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea (CID 843404) is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea is Cc1ccccc1N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea?
The InChIKey is WUCDVSDELVHDKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16Cl3N3O/c1-8-6-4-5-7-9(8)16-10(12(13,14)15)17-11(19)18(2)3/h4-7,10,16H,1-3H3,(H,17,19)/t10-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea?
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea has a molecular weight of 324.64 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea is sourced from PubChem (CID 843404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).