1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea

C16H26N2O3 — CID 110007149

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea
SMILESCOC(CNC(=O)N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(21-4)10-17-15(20)18-13(11-19)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H2,17,18,20)/t13-,14?/m1/s1
InChIKeyWZPDUIKFZSNDFT-KWCCSABGSA-N
MW294.39 g/mol
LogP2.08
Rot. Bonds6

About 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea

1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea (PubChem CID 110007149) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea
PubChem CID110007149
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea
SMILESCOC(CNC(=O)N[C@H](CO)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(21-4)10-17-15(20)18-13(11-19)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H2,17,18,20)/t13-,14?/m1/s1
InChIKeyWZPDUIKFZSNDFT-KWCCSABGSA-N
XLogP2.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)-2-methylpropyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110894926
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]-N,N-dimethylpropanamide
CID 122566906
1-(2-hydroxy-1-phenylethyl)-3-(2-morpholin-4-ylpropyl)urea
CID 87003592
3-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxypropanamide
CID 106114237
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75448635
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110903342

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea (CID 110007149) is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea is COC(CNC(=O)N[C@H](CO)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea?
The InChIKey is WZPDUIKFZSNDFT-KWCCSABGSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)14(21-4)10-17-15(20)18-13(11-19)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H2,17,18,20)/t13-,14?/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea?
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea has a molecular weight of 294.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 110007149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).