1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

C21H28N2O4 — CID 108880163

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCOc2c(C)ccc(C)c2C)cc1OC
InChIInChI=1S/C21H28N2O4/c1-13-7-8-14(2)20(15(13)3)27-12-22-21(24)23-16(4)17-9-10-18(25-5)19(11-17)26-6/h7-11,16H,12H2,1-6H3,(H2,22,23,24)
InChIKeyJUFXHPRCVMNMFD-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.03
Rot. Bonds7

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880163) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880163
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCOc2c(C)ccc(C)c2C)cc1OC
InChIInChI=1S/C21H28N2O4/c1-13-7-8-14(2)20(15(13)3)27-12-22-21(24)23-16(4)17-9-10-18(25-5)19(11-17)26-6/h7-11,16H,12H2,1-6H3,(H2,22,23,24)
InChIKeyJUFXHPRCVMNMFD-UHFFFAOYSA-N
XLogP4.03
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880168
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885683
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885687
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108877926
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylpropyl)oxamide
CID 108504806
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 55809027

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880163) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is COc1ccc(C(C)NC(=O)NCOc2c(C)ccc(C)c2C)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is JUFXHPRCVMNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-7-8-14(2)20(15(13)3)27-12-22-21(24)23-16(4)17-9-10-18(25-5)19(11-17)26-6/h7-11,16H,12H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 372.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).