1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea

C20H21N5O3 — CID 126769788

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1nccn1-c1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H21N5O3/c1-14-21-7-8-25(14)19-6-4-16(10-22-19)11-23-20(26)24(2)12-15-3-5-17-18(9-15)28-13-27-17/h3-10H,11-13H2,1-2H3,(H,23,26)
InChIKeyIIFOGKQTMXRXSE-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.65
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 126769788) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID126769788
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1nccn1-c1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H21N5O3/c1-14-21-7-8-25(14)19-6-4-16(10-22-19)11-23-20(26)24(2)12-15-3-5-17-18(9-15)28-13-27-17/h3-10H,11-13H2,1-2H3,(H,23,26)
InChIKeyIIFOGKQTMXRXSE-UHFFFAOYSA-N
XLogP2.65
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 78904891
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)acetamide
CID 87023045
2-(1,3-benzodioxol-5-yl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]acetamide
CID 122301058
3-(2,4-dimethylphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 51087807
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
(2S,4S)-2-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 120633628
(2S)-2-amino-3,3-dimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 119848280
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 86821194
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 87023039
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43915986

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea (CID 126769788) is 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea is Cc1nccn1-c1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is IIFOGKQTMXRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-21-7-8-25(14)19-6-4-16(10-22-19)11-23-20(26)24(2)12-15-3-5-17-18(9-15)28-13-27-17/h3-10H,11-13H2,1-2H3,(H,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 379.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 126769788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).