1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea

C13H20N2O2 — CID 94740192

IUPAC1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
SMILESCCCCNC(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-2-3-9-14-13(17)15-12(10-16)11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyPQUZWNWGNDWASH-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.82
Rot. Bonds6

About 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea

1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea (PubChem CID 94740192) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
PubChem CID94740192
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
SMILESCCCCNC(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-2-3-9-14-13(17)15-12(10-16)11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyPQUZWNWGNDWASH-LBPRGKRZSA-N
XLogP1.82
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
CID 97098548
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
N-butyl-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 63182961
3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]-N,N-dimethylpropanamide
CID 122566906
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
1-benzhydryl-3-octadecylurea
CID 142646590
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110903342
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea?
The IUPAC name of 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea (CID 94740192) is 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea.
What is the SMILES notation for 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea?
The canonical SMILES for 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea is CCCCNC(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea?
The InChIKey is PQUZWNWGNDWASH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-3-9-14-13(17)15-12(10-16)11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3,(H2,14,15,17)/t12-/m0/s1.
What are the key properties of 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea?
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea has a molecular weight of 236.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea is sourced from PubChem (CID 94740192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).