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

C17H28N2O2 — CID 108898360

IUPAC1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1cccc(CNC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H28N2O2/c1-16(2,3)12-17(4,5)19-15(20)18-11-13-8-7-9-14(10-13)21-6/h7-10H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyKWYJTXQKQKETME-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.71
Rot. Bonds5

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

1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108898360) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108898360
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1cccc(CNC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H28N2O2/c1-16(2,3)12-17(4,5)19-15(20)18-11-13-8-7-9-14(10-13)21-6/h7-10H,11-12H2,1-6H3,(H2,18,19,20)
InChIKeyKWYJTXQKQKETME-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108900991
1-[(3-methoxyphenyl)methyl]-3-[2-[3-[2-[(3-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
CID 27060588
1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
CID 38270007
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
3-hydroxy-N-[(3-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 66746123
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108898360) is 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is COc1cccc(CNC(=O)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is KWYJTXQKQKETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-16(2,3)12-17(4,5)19-15(20)18-11-13-8-7-9-14(10-13)21-6/h7-10H,11-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108898360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).