1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

C18H30N2O3 — CID 109389858

IUPAC1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCCOc1ccccc1CNC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C18H30N2O3/c1-6-23-15-10-8-7-9-14(15)11-19-17(22)20-12-18(4,5)16(21)13(2)3/h7-10,13,16,21H,6,11-12H2,1-5H3,(H2,19,20,22)
InChIKeyLYWMMZNEQZUKPI-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.93
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (PubChem CID 109389858) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
PubChem CID109389858
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCCOc1ccccc1CNC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C18H30N2O3/c1-6-23-15-10-8-7-9-14(15)11-19-17(22)20-12-18(4,5)16(21)13(2)3/h7-10,13,16,21H,6,11-12H2,1-5H3,(H2,19,20,22)
InChIKeyLYWMMZNEQZUKPI-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338222
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxybutyl)urea
CID 111337271
2-ethoxy-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380671
1-[(2-ethoxyphenyl)methyl]-3-propan-2-ylurea
CID 47375969
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
CID 111508975
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-(2-bromophenyl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388620
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133691
3-amino-N-[(2-ethoxyphenyl)methyl]butanamide;hydrochloride
CID 119705310
2-amino-N-[(2-ethoxyphenyl)methyl]acetamide;hydrochloride
CID 119279613
3-amino-N-[(2-ethoxyphenyl)methyl]propanamide
CID 82677450

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (CID 109389858) is 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is CCOc1ccccc1CNC(=O)NCC(C)(C)C(O)C(C)C.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The InChIKey is LYWMMZNEQZUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-23-15-10-8-7-9-14(15)11-19-17(22)20-12-18(4,5)16(21)13(2)3/h7-10,13,16,21H,6,11-12H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea has a molecular weight of 322.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 109389858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).