1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea

C13H20N2O3 — CID 94197717

IUPAC1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H](C)Cc1ccc(O)cc1
InChIInChI=1S/C13H20N2O3/c1-10(15-13(17)14-7-8-18-2)9-11-3-5-12(16)6-4-11/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyCBGCBCYRKYDRMD-JTQLQIEISA-N
MW252.31 g/mol
LogP1.27
Rot. Bonds6

About 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea

1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea (PubChem CID 94197717) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
PubChem CID94197717
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H](C)Cc1ccc(O)cc1
InChIInChI=1S/C13H20N2O3/c1-10(15-13(17)14-7-8-18-2)9-11-3-5-12(16)6-4-11/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyCBGCBCYRKYDRMD-JTQLQIEISA-N
XLogP1.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903976
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60577862
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
4-[2-(2-methoxyethoxyamino)propyl]phenol
CID 82715001
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
2-[2-(1-phenylpropan-2-ylcarbamoylamino)ethoxy]acetic acid
CID 79464414
1-[(1-hydroxycycloheptyl)methyl]-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 111426773
N-(2-methoxyethyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 78814646
4-[2-(1-methoxypropan-2-ylamino)propyl]phenol
CID 81344807
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
3-[1-(4-chlorophenyl)propan-2-ylamino]-N-(2-methoxyethyl)propanamide
CID 103910437
N-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)propan-2-ylamino]propanamide
CID 115711920

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea (CID 94197717) is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)N[C@@H](C)Cc1ccc(O)cc1.
What is the InChIKey of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea?
The InChIKey is CBGCBCYRKYDRMD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(15-13(17)14-7-8-18-2)9-11-3-5-12(16)6-4-11/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea?
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea has a molecular weight of 252.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 94197717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).