3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea

C21H28N2O3 — CID 125447004

IUPAC3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
SMILESCOCCCN(Cc1ccc(C)cc1)C(=O)N[C@H](C)c1ccc(O)cc1
InChIInChI=1S/C21H28N2O3/c1-16-5-7-18(8-6-16)15-23(13-4-14-26-3)21(25)22-17(2)19-9-11-20(24)12-10-19/h5-12,17,24H,4,13-15H2,1-3H3,(H,22,25)/t17-/m1/s1
InChIKeyLMAWVKAKTSQQCH-QGZVFWFLSA-N
MW356.47 g/mol
LogP4.01
Rot. Bonds8

About 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea

3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea (PubChem CID 125447004) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
PubChem CID125447004
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
SMILESCOCCCN(Cc1ccc(C)cc1)C(=O)N[C@H](C)c1ccc(O)cc1
InChIInChI=1S/C21H28N2O3/c1-16-5-7-18(8-6-16)15-23(13-4-14-26-3)21(25)22-17(2)19-9-11-20(24)12-10-19/h5-12,17,24H,4,13-15H2,1-3H3,(H,22,25)/t17-/m1/s1
InChIKeyLMAWVKAKTSQQCH-QGZVFWFLSA-N
XLogP4.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea?
The IUPAC name of 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea (CID 125447004) is 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea is COCCCN(Cc1ccc(C)cc1)C(=O)N[C@H](C)c1ccc(O)cc1.
What is the InChIKey of 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea?
The InChIKey is LMAWVKAKTSQQCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16-5-7-18(8-6-16)15-23(13-4-14-26-3)21(25)22-17(2)19-9-11-20(24)12-10-19/h5-12,17,24H,4,13-15H2,1-3H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea?
3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea has a molecular weight of 356.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 125447004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).