1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C18H30N2O2 — CID 108900991

IUPAC1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1cccc(CCNC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C18H30N2O2/c1-17(2,3)13-18(4,5)20-16(21)19-11-10-14-8-7-9-15(12-14)22-6/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21)
InChIKeyQEUJBBYMACBVON-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108900991) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108900991
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1cccc(CCNC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C18H30N2O2/c1-17(2,3)13-18(4,5)20-16(21)19-11-10-14-8-7-9-15(12-14)22-6/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21)
InChIKeyQEUJBBYMACBVON-UHFFFAOYSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108898360
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 107843109
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108901083
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 103996278
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
1-(2,6-difluorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108900965
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
2-amino-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
CID 107842874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108900991) is 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea is COc1cccc(CCNC(=O)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is QEUJBBYMACBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-17(2,3)13-18(4,5)20-16(21)19-11-10-14-8-7-9-15(12-14)22-6/h7-9,12H,10-11,13H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 306.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108900991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).