1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

C21H23ClN4O2 — CID 87009940

IUPAC1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCCOc1ccc(NC(=O)NCc2cccc(Cn3ccnc3C)c2)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-3-28-20-8-7-18(12-19(20)22)25-21(27)24-13-16-5-4-6-17(11-16)14-26-10-9-23-15(26)2/h4-12H,3,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyXSQVJAODWQYNLT-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.61
Rot. Bonds7

About 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (PubChem CID 87009940) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
PubChem CID87009940
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCCOc1ccc(NC(=O)NCc2cccc(Cn3ccnc3C)c2)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-3-28-20-8-7-18(12-19(20)22)25-21(27)24-13-16-5-4-6-17(11-16)14-26-10-9-23-15(26)2/h4-12H,3,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyXSQVJAODWQYNLT-UHFFFAOYSA-N
XLogP4.61
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890661
1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86993363
1-(3-chloro-4-ethoxyphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 87009935
1-cyclopentyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86992760
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87039141
1-(4-methoxy-3-methylphenyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 87035704
1-(3-chloro-4-ethoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87009930
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
1-[(3,4-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917722
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
1-[(2-hydroxycyclopentyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 71868561

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (CID 87009940) is 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is CCOc1ccc(NC(=O)NCc2cccc(Cn3ccnc3C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is XSQVJAODWQYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-28-20-8-7-18(12-19(20)22)25-21(27)24-13-16-5-4-6-17(11-16)14-26-10-9-23-15(26)2/h4-12H,3,13-14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 398.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 87009940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).