1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

C22H26N4O3 — CID 87039141

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2cccc(Cn3ccnc3C)c2)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-16-23-9-10-26(16)15-18-6-4-5-17(11-18)13-24-22(27)25-14-19-7-8-20(28-2)12-21(19)29-3/h4-12H,13-15H2,1-3H3,(H2,24,25,27)
InChIKeyGVUTUINOXYLPJX-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.26
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (PubChem CID 87039141) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
PubChem CID87039141
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2cccc(Cn3ccnc3C)c2)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-16-23-9-10-26(16)15-18-6-4-5-17(11-18)13-24-22(27)25-14-19-7-8-20(28-2)12-21(19)29-3/h4-12H,13-15H2,1-3H3,(H2,24,25,27)
InChIKeyGVUTUINOXYLPJX-UHFFFAOYSA-N
XLogP3.26
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111879975
1-cyclopentyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86992760
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
1-[(2-hydroxycyclopentyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 71868561
1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87009940
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111217068
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
4,5-dichloro-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 86983488
1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86993363
(2S)-2-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-5-phenylpentanamide
CID 97258739
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (CID 87039141) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is COc1ccc(CNC(=O)NCc2cccc(Cn3ccnc3C)c2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is GVUTUINOXYLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16-23-9-10-26(16)15-18-6-4-5-17(11-18)13-24-22(27)25-14-19-7-8-20(28-2)12-21(19)29-3/h4-12H,13-15H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 87039141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).