3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

C14H22ClN3O2 — CID 111926374

IUPAC3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)Nc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClN3O2/c1-14(2,20)9-18(5)13(19)16-10-6-7-12(17(3)4)11(15)8-10/h6-8,20H,9H2,1-5H3,(H,16,19)
InChIKeyMSRPPJZUVUJTHO-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.64
Rot. Bonds4

About 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (PubChem CID 111926374) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
PubChem CID111926374
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)Nc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClN3O2/c1-14(2,20)9-18(5)13(19)16-10-6-7-12(17(3)4)11(15)8-10/h6-8,20H,9H2,1-5H3,(H,16,19)
InChIKeyMSRPPJZUVUJTHO-UHFFFAOYSA-N
XLogP2.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111601451
3-[3-chloro-4-(dimethylamino)phenyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 111437751
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(4-propan-2-yloxyphenyl)urea
CID 111754633
2-(2-aminoethoxy)-N-[3-chloro-4-(dimethylamino)phenyl]acetamide
CID 79473066
2-amino-N-[2-[3-chloro-4-(dimethylamino)anilino]-2-oxoethyl]acetamide
CID 54862720
5-bromo-N-[3-chloro-4-(dimethylamino)phenyl]pentanamide
CID 107909156
3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
CID 65338206
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(1-propylindol-5-yl)urea
CID 111926333
4-amino-N-[3-chloro-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 81076197
2-amino-N-[3-chloro-4-(dimethylamino)phenyl]-4-methylpentanamide
CID 54862641
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (CID 111926374) is 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is CN(CC(C)(C)O)C(=O)Nc1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The InChIKey is MSRPPJZUVUJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-14(2,20)9-18(5)13(19)16-10-6-7-12(17(3)4)11(15)8-10/h6-8,20H,9H2,1-5H3,(H,16,19).
What are the key properties of 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea has a molecular weight of 299.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(dimethylamino)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 111926374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).