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

C15H24ClN3O2 — CID 111103609

IUPAC1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
SMILESCCC(O)(CC)CNC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C15H24ClN3O2/c1-5-15(21,6-2)10-17-14(20)18-12-9-7-8-11(16)13(12)19(3)4/h7-9,21H,5-6,10H2,1-4H3,(H2,17,18,20)
InChIKeyLQICTZQHSNFSAQ-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.08
Rot. Bonds6

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

1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea (PubChem CID 111103609) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
PubChem CID111103609
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
SMILESCCC(O)(CC)CNC(=O)Nc1cccc(Cl)c1N(C)C
InChIInChI=1S/C15H24ClN3O2/c1-5-15(21,6-2)10-17-14(20)18-12-9-7-8-11(16)13(12)19(3)4/h7-9,21H,5-6,10H2,1-4H3,(H2,17,18,20)
InChIKeyLQICTZQHSNFSAQ-UHFFFAOYSA-N
XLogP3.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076471
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-methoxyethyl)urea
CID 47226452
(2S)-2-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N-propylpropanamide
CID 94194163
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
2-bromo-N-[3-chloro-2-(dimethylamino)phenyl]-2-methylpropanamide
CID 114327743
(2R)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]pentanamide
CID 103813583
(2S,3S)-2-amino-N-[3-chloro-2-(dimethylamino)phenyl]-3-methylpentanamide
CID 61154949
N-[3-chloro-2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028921
1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
CID 72920762
N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
CID 112729328
3,5-dibromo-N-[3-chloro-2-(dimethylamino)phenyl]benzamide
CID 107980200

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea?
The IUPAC name of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea (CID 111103609) is 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea.
What is the SMILES notation for 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea?
The canonical SMILES for 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea is CCC(O)(CC)CNC(=O)Nc1cccc(Cl)c1N(C)C.
What is the InChIKey of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea?
The InChIKey is LQICTZQHSNFSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-5-15(21,6-2)10-17-14(20)18-12-9-7-8-11(16)13(12)19(3)4/h7-9,21H,5-6,10H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea?
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea has a molecular weight of 313.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 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-ethyl-2-hydroxybutyl)urea is sourced from PubChem (CID 111103609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).