1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

C26H36FN3O3 — CID 163916221

IUPAC1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCOc1cc(C)c(F)cc1CN(C(=O)NCc1ccc(OC(C)C)cc1)C1CCN(C)CC1
InChIInChI=1S/C26H36FN3O3/c1-18(2)33-23-8-6-20(7-9-23)16-28-26(31)30(22-10-12-29(4)13-11-22)17-21-15-24(27)19(3)14-25(21)32-5/h6-9,14-15,18,22H,10-13,16-17H2,1-5H3,(H,28,31)
InChIKeyQWLYKZUHXSJHDE-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.74
Rot. Bonds8

About 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea

1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (PubChem CID 163916221) has the molecular formula C26H36FN3O3 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
PubChem CID163916221
Molecular FormulaC26H36FN3O3
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
SMILESCOc1cc(C)c(F)cc1CN(C(=O)NCc1ccc(OC(C)C)cc1)C1CCN(C)CC1
InChIInChI=1S/C26H36FN3O3/c1-18(2)33-23-8-6-20(7-9-23)16-28-26(31)30(22-10-12-29(4)13-11-22)17-21-15-24(27)19(3)14-25(21)32-5/h6-9,14-15,18,22H,10-13,16-17H2,1-5H3,(H,28,31)
InChIKeyQWLYKZUHXSJHDE-UHFFFAOYSA-N
XLogP4.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162312034
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 94054624
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122019601
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162323862
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341
1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 10393803
1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162318410
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The IUPAC name of 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea (CID 163916221) is 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea is COc1cc(C)c(F)cc1CN(C(=O)NCc1ccc(OC(C)C)cc1)C1CCN(C)CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
The InChIKey is QWLYKZUHXSJHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O3/c1-18(2)33-23-8-6-20(7-9-23)16-28-26(31)30(22-10-12-29(4)13-11-22)17-21-15-24(27)19(3)14-25(21)32-5/h6-9,14-15,18,22H,10-13,16-17H2,1-5H3,(H,28,31).
What are the key properties of 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea?
1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea has a molecular weight of 457.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea is sourced from PubChem (CID 163916221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).