1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

C14H22Cl2N4O2 — CID 111120991

IUPAC1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C14H22Cl2N4O2/c1-9(2)14(3,22)8-20-13(21)18-5-4-17-12-11(16)6-10(15)7-19-12/h6-7,9,22H,4-5,8H2,1-3H3,(H,17,19)(H2,18,20,21)
InChIKeyYMEJSDZGUKALPQ-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111120991) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111120991
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC Name1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C14H22Cl2N4O2/c1-9(2)14(3,22)8-20-13(21)18-5-4-17-12-11(16)6-10(15)7-19-12/h6-7,9,22H,4-5,8H2,1-3H3,(H,17,19)(H2,18,20,21)
InChIKeyYMEJSDZGUKALPQ-UHFFFAOYSA-N
XLogP2.51
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894418
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51959977
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51957641
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-propylguanidine
CID 111063524
3,5-dichloro-N-propylpyridin-2-amine
CID 30058037
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-piperidin-3-ylbutanamide
CID 119853841
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792435
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114518
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47061417
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020440
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 86991618

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111120991) is 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(C)C(C)(O)CNC(=O)NCCNc1ncc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is YMEJSDZGUKALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N4O2/c1-9(2)14(3,22)8-20-13(21)18-5-4-17-12-11(16)6-10(15)7-19-12/h6-7,9,22H,4-5,8H2,1-3H3,(H,17,19)(H2,18,20,21).
What are the key properties of 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 349.26 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111120991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).