1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea

C18H30N2O3 — CID 109389686

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
SMILESCOC(CNC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-13(2)16(21)18(3,4)12-20-17(22)19-11-15(23-5)14-9-7-6-8-10-14/h6-10,13,15-16,21H,11-12H2,1-5H3,(H2,19,20,22)
InChIKeyNMHSSGKTFNYKKI-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.72
Rot. Bonds8

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea (PubChem CID 109389686) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
PubChem CID109389686
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea
SMILESCOC(CNC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1
InChIInChI=1S/C18H30N2O3/c1-13(2)16(21)18(3,4)12-20-17(22)19-11-15(23-5)14-9-7-6-8-10-14/h6-10,13,15-16,21H,11-12H2,1-5H3,(H2,19,20,22)
InChIKeyNMHSSGKTFNYKKI-UHFFFAOYSA-N
XLogP2.72
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
CID 95145487
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111509469
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389858
1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
CID 112840322
4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
CID 109380932
N-(3-hydroxy-2,2,4-trimethylpentyl)-N'-phenyloxamide
CID 109380534
N-(2-methoxy-2-phenylethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119703920
2-[(2-methoxy-2-phenylethyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 123728307
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(4-methoxyphenyl)urea
CID 109379511
1-(2-bromophenyl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388620
(2S)-2-amino-N-(2-methoxy-2-phenylethyl)-4-methylpentanamide;hydrochloride
CID 119703944

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea (CID 109389686) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea is COC(CNC(=O)NCC(C)(C)C(O)C(C)C)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea?
The InChIKey is NMHSSGKTFNYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)16(21)18(3,4)12-20-17(22)19-11-15(23-5)14-9-7-6-8-10-14/h6-10,13,15-16,21H,11-12H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea has a molecular weight of 322.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methoxy-2-phenylethyl)urea is sourced from PubChem (CID 109389686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).