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

C22H27N5O3 — CID 55799872

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea
SMILESCOc1ccc(CCN(C)C(=O)NCc2ccnc(-n3ccnc3C)c2)cc1OC
InChIInChI=1S/C22H27N5O3/c1-16-23-10-12-27(16)21-14-18(7-9-24-21)15-25-22(28)26(2)11-8-17-5-6-19(29-3)20(13-17)30-4/h5-7,9-10,12-14H,8,11,15H2,1-4H3,(H,25,28)
InChIKeyPIBTVAILKJIABZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.98
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea (PubChem CID 55799872) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea
PubChem CID55799872
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea
SMILESCOc1ccc(CCN(C)C(=O)NCc2ccnc(-n3ccnc3C)c2)cc1OC
InChIInChI=1S/C22H27N5O3/c1-16-23-10-12-27(16)21-14-18(7-9-24-21)15-25-22(28)26(2)11-8-17-5-6-19(29-3)20(13-17)30-4/h5-7,9-10,12-14H,8,11,15H2,1-4H3,(H,25,28)
InChIKeyPIBTVAILKJIABZ-UHFFFAOYSA-N
XLogP2.98
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111983995
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
2-(3,4-dimethoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92680069
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175
3-methoxy-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55728220
3,4-dimethoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679900
(E)-2-methyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pent-2-enamide
CID 94122258
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
CID 122560234
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111241421
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
4-methoxy-2,5-dimethyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 51121171
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111241420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea (CID 55799872) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea is COc1ccc(CCN(C)C(=O)NCc2ccnc(-n3ccnc3C)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea?
The InChIKey is PIBTVAILKJIABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-23-10-12-27(16)21-14-18(7-9-24-21)15-25-22(28)26(2)11-8-17-5-6-19(29-3)20(13-17)30-4/h5-7,9-10,12-14H,8,11,15H2,1-4H3,(H,25,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea has a molecular weight of 409.49 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 55799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).