1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea

C16H27N3O — CID 51943970

IUPAC1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea
SMILESCCN(CC)[C@@H](C)CNC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H27N3O/c1-6-19(7-2)14(5)11-17-16(20)18-15-10-12(3)8-9-13(15)4/h8-10,14H,6-7,11H2,1-5H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyOAQLDJMRADQHAO-AWEZNQCLSA-N
MW277.41 g/mol
LogP3.16
Rot. Bonds6

About 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea

1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 51943970) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea
PubChem CID51943970
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea
SMILESCCN(CC)[C@@H](C)CNC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H27N3O/c1-6-19(7-2)14(5)11-17-16(20)18-15-10-12(3)8-9-13(15)4/h8-10,14H,6-7,11H2,1-5H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyOAQLDJMRADQHAO-AWEZNQCLSA-N
XLogP3.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(diethylamino)propyl]-3-(2-fluoro-4-methylphenyl)urea
CID 47032291
1-(2,5-dimethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120346
2-[(2,5-dimethylphenyl)carbamoylamino]-N-propylpropanamide
CID 47133143
1-(2,5-dimethylphenyl)-3-(methoxymethyl)urea
CID 110675983
1-(5-acetyl-2-methylphenyl)-3-(2-methylpropyl)urea
CID 110612624
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
1-[2-(diethylamino)-4-methylpentyl]-3-(2-methoxy-4-methylphenyl)urea
CID 60545361
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 51943967
1-(2,5-dimethylphenyl)-3-(2-ethylphenyl)urea
CID 17270131

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea (CID 51943970) is 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea is CCN(CC)[C@@H](C)CNC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is OAQLDJMRADQHAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-19(7-2)14(5)11-17-16(20)18-15-10-12(3)8-9-13(15)4/h8-10,14H,6-7,11H2,1-5H3,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea?
1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 277.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diethylamino)propyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 51943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).