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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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(4-ethylphenyl)ethyl]-1-(3-hydroxypropyl)urea
CID 126435536
1-[2-(dimethylamino)ethyl]-1-ethyl-3-[(1S)-1-(4-hydroxyphenyl)ethyl]urea
CID 125443345
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]-3-(2-oxopiperidin-3-yl)urea
CID 122564176
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
N-(2-methoxyethyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 70804384
N-(3-methoxypropyl)-2,6-dimethyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 131945864
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
3-[ethyl-[1-(4-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851777
(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56716049
phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
CID 3825903

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).