1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea

C16H26N2O3 — CID 111338038

IUPAC1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
SMILESCOCc1cccc(CNC(=O)NCC(O)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(19)10-18-15(20)17-9-12-6-5-7-13(8-12)11-21-4/h5-8,14,19H,9-11H2,1-4H3,(H2,17,18,20)
InChIKeyQZQALRVAAXPYFY-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea

1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea (PubChem CID 111338038) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
PubChem CID111338038
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
SMILESCOCc1cccc(CNC(=O)NCC(O)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)14(19)10-18-15(20)17-9-12-6-5-7-13(8-12)11-21-4/h5-8,14,19H,9-11H2,1-4H3,(H2,17,18,20)
InChIKeyQZQALRVAAXPYFY-UHFFFAOYSA-N
XLogP2.04
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(2-hydroxypentyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338040
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 110893422
N-tert-butyl-2-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 61003389
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
CID 90084118
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918
1-[(3-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426617
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 55749404

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea (CID 111338038) is 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea is COCc1cccc(CNC(=O)NCC(O)C(C)(C)C)c1.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea?
The InChIKey is QZQALRVAAXPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)14(19)10-18-15(20)17-9-12-6-5-7-13(8-12)11-21-4/h5-8,14,19H,9-11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea?
1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea has a molecular weight of 294.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 111338038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).