1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea

C21H28N2O4 — CID 17460810

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NC(C)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4/c1-13-7-8-14(2)17(9-13)15(3)23-21(24)22-12-16-10-18(25-4)20(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3,(H2,22,23,24)
InChIKeyCIFPKYFNCALUHS-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.89
Rot. Bonds7

About 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea

1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea (PubChem CID 17460810) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
PubChem CID17460810
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NC(C)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4/c1-13-7-8-14(2)17(9-13)15(3)23-21(24)22-12-16-10-18(25-4)20(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3,(H2,22,23,24)
InChIKeyCIFPKYFNCALUHS-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 55483025
4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122017293
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 60570260
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 55683756
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9262362
N-[1-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethoxybenzamide
CID 16549124
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
CID 3741090
N-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]propanamide
CID 55769134
N-[1-(2,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 2807075
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42928249
1-[(2-methoxyphenyl)methyl]-3-[(1S)-1-(2-methylphenyl)ethyl]urea
CID 38152013
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-methoxynaphthalene-2-carboxamide
CID 92646642

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea (CID 17460810) is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea is COc1cc(CNC(=O)NC(C)c2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The InChIKey is CIFPKYFNCALUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-7-8-14(2)17(9-13)15(3)23-21(24)22-12-16-10-18(25-4)20(27-6)19(11-16)26-5/h7-11,15H,12H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 17460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).