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

C15H16Cl3N3O — CID 1105165

IUPAC1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
SMILESCN(C)C(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3N3O/c1-21(2)14(22)20-13(15(16,17)18)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,19H,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyXRXBMACXUFLYCR-CYBMUJFWSA-N
MW360.67 g/mol
LogP4.22
Rot. Bonds3

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

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea (PubChem CID 1105165) has the molecular formula C15H16Cl3N3O and a molecular weight of 360.67 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
PubChem CID1105165
Molecular FormulaC15H16Cl3N3O
Molecular Weight360.67 g/mol
Exact Mass359.04
IUPAC Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
SMILESCN(C)C(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3N3O/c1-21(2)14(22)20-13(15(16,17)18)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,19H,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyXRXBMACXUFLYCR-CYBMUJFWSA-N
XLogP4.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.67
LogP ≤ 54.22
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'}

Analyze 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(2-methylanilino)ethyl]urea
CID 843404
N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 7024551
N-[2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 2830547
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
CID 5184209
1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
CID 46494814
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-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea (CID 1105165) is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea is CN(C)C(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea?
The InChIKey is XRXBMACXUFLYCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16Cl3N3O/c1-21(2)14(22)20-13(15(16,17)18)19-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13,19H,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea?
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea has a molecular weight of 360.67 g/mol, XLogP of 4.22, 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-(naphthalen-1-ylamino)ethyl]urea is sourced from PubChem (CID 1105165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).