1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea

C19H28N4O2 — CID 124846701

IUPAC1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)cc([C@H](O)CNC(=O)NC[C@H](C)Cn2ccnc2C)c1
InChIInChI=1S/C19H28N4O2/c1-13-7-14(2)9-17(8-13)18(24)11-22-19(25)21-10-15(3)12-23-6-5-20-16(23)4/h5-9,15,18,24H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18+/m0/s1
InChIKeyJDURPQTYQJTIMP-MAUKXSAKSA-N
MW344.46 g/mol
LogP2.48
Rot. Bonds7

About 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea

1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea (PubChem CID 124846701) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
PubChem CID124846701
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)cc([C@H](O)CNC(=O)NC[C@H](C)Cn2ccnc2C)c1
InChIInChI=1S/C19H28N4O2/c1-13-7-14(2)9-17(8-13)18(24)11-22-19(25)21-10-15(3)12-23-6-5-20-16(23)4/h5-9,15,18,24H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18+/m0/s1
InChIKeyJDURPQTYQJTIMP-MAUKXSAKSA-N
XLogP2.48
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea (CID 124846701) is 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea is Cc1cc(C)cc([C@H](O)CNC(=O)NC[C@H](C)Cn2ccnc2C)c1.
What is the InChIKey of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea?
The InChIKey is JDURPQTYQJTIMP-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-7-14(2)9-17(8-13)18(24)11-22-19(25)21-10-15(3)12-23-6-5-20-16(23)4/h5-9,15,18,24H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18+/m0/s1.
What are the key properties of 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea?
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 124846701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).