3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea

C22H31N3O2 — CID 67643319

IUPAC3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea
SMILESCC(C)CN(CC[C@@H](O)Cc1ccccc1)NC(=O)N(C)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-18(2)17-25(15-14-21(26)16-19-10-6-4-7-11-19)23-22(27)24(3)20-12-8-5-9-13-20/h4-13,18,21,26H,14-17H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyQCQOQKRGQDZLFY-OAQYLSRUSA-N
MW369.51 g/mol
LogP3.70
Rot. Bonds9

About 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea

3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea (PubChem CID 67643319) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea
PubChem CID67643319
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea
SMILESCC(C)CN(CC[C@@H](O)Cc1ccccc1)NC(=O)N(C)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-18(2)17-25(15-14-21(26)16-19-10-6-4-7-11-19)23-22(27)24(3)20-12-8-5-9-13-20/h4-13,18,21,26H,14-17H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyQCQOQKRGQDZLFY-OAQYLSRUSA-N
XLogP3.70
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea?
The IUPAC name of 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea (CID 67643319) is 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea is CC(C)CN(CC[C@@H](O)Cc1ccccc1)NC(=O)N(C)c1ccccc1.
What is the InChIKey of 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea?
The InChIKey is QCQOQKRGQDZLFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18(2)17-25(15-14-21(26)16-19-10-6-4-7-11-19)23-22(27)24(3)20-12-8-5-9-13-20/h4-13,18,21,26H,14-17H2,1-3H3,(H,23,27)/t21-/m1/s1.
What are the key properties of 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea?
3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea has a molecular weight of 369.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea is sourced from PubChem (CID 67643319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).