1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea

C12H18ClN3O2 — CID 47226452

IUPAC1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H18ClN3O2/c1-16(2)11-9(13)5-4-6-10(11)15-12(17)14-7-8-18-3/h4-6H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyJGPOIGMDHPDIIQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.17
Rot. Bonds5

About 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea

1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea (PubChem CID 47226452) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
PubChem CID47226452
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H18ClN3O2/c1-16(2)11-9(13)5-4-6-10(11)15-12(17)14-7-8-18-3/h4-6H,7-8H2,1-3H3,(H2,14,15,17)
InChIKeyJGPOIGMDHPDIIQ-UHFFFAOYSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 111103609
3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076471
N'-(2,3-dichlorophenyl)-N-(2-methoxyethyl)oxamide
CID 620497
(2S)-2-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N-propylpropanamide
CID 94194163
ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
CID 60558000
N-[3-chloro-2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028921
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
CID 60594806
N-[3-chloro-2-(dimethylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853978
1-(3-chloro-2-methylphenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894261
(2S,3S)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]-3-methylpentanamide
CID 61154949

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea (CID 47226452) is 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cccc(Cl)c1N(C)C.
What is the InChIKey of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea?
The InChIKey is JGPOIGMDHPDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-16(2)11-9(13)5-4-6-10(11)15-12(17)14-7-8-18-3/h4-6H,7-8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea?
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea has a molecular weight of 271.75 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 47226452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).