1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea

C18H27N5O2 — CID 158793458

About 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea (PubChem CID 158793458) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
• PubChem CID: 158793458
• Molecular Formula: C18H27N5O2
• Molecular Weight: 345.45 g/mol
• Exact Mass: 345.22
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
• SMILES: C[C@@H](CC1=CCN=N1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(10-15-8-9-20-22-15)21-18(25)19-12-16(23(2)3)11-14-4-6-17(24)7-5-14/h4-8,13,16,24H,9-12H2,1-3H3,(H2,19,21,25)/t13-,16-/m0/s1
• InChIKey: ISOMCCFESIGVOI-BBRMVZONSA-N
• XLogP: 2.29
• TPSA: 89.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea (CID 158793458) is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea is C[C@@H](CC1=CCN=N1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea?

The InChIKey is ISOMCCFESIGVOI-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(10-15-8-9-20-22-15)21-18(25)19-12-16(23(2)3)11-14-4-6-17(24)7-5-14/h4-8,13,16,24H,9-12H2,1-3H3,(H2,19,21,25)/t13-,16-/m0/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea?

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea has a molecular weight of 345.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea is sourced from PubChem (CID 158793458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).