1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea

C25H34FN3O2 — CID 149007912

IUPAC1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(CC2(C)CCC(c3ccc(F)cc3)(N(C)C)CC2)C(N)=O)cc1
InChIInChI=1S/C25H34FN3O2/c1-24(18-29(23(27)30)17-19-5-11-22(31-4)12-6-19)13-15-25(16-14-24,28(2)3)20-7-9-21(26)10-8-20/h5-12H,13-18H2,1-4H3,(H2,27,30)
InChIKeyQAYKDLAPSLAOTQ-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.75
Rot. Bonds7

About 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea

1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 149007912) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea
PubChem CID149007912
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(CC2(C)CCC(c3ccc(F)cc3)(N(C)C)CC2)C(N)=O)cc1
InChIInChI=1S/C25H34FN3O2/c1-24(18-29(23(27)30)17-19-5-11-22(31-4)12-6-19)13-15-25(16-14-24,28(2)3)20-7-9-21(26)10-8-20/h5-12H,13-18H2,1-4H3,(H2,27,30)
InChIKeyQAYKDLAPSLAOTQ-UHFFFAOYSA-N
XLogP4.75
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
2-[(4-fluorophenyl)methyl-methylamino]-1-(4-methoxyphenyl)ethanone
CID 60650628
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 65465742
1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 110438220
1-[(4-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214597
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 54869116
1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202413
[1-[(4-fluorophenyl)methyl]cyclopropyl] 2-(4-methoxyphenyl)acetate
CID 100696047
2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
CID 65496384
(2R)-2-(4-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 42560933
8-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1,3-diazaspiro[4.5]decan-8-amine
CID 130228510

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea (CID 149007912) is 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea is COc1ccc(CN(CC2(C)CCC(c3ccc(F)cc3)(N(C)C)CC2)C(N)=O)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is QAYKDLAPSLAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-24(18-29(23(27)30)17-19-5-11-22(31-4)12-6-19)13-15-25(16-14-24,28(2)3)20-7-9-21(26)10-8-20/h5-12H,13-18H2,1-4H3,(H2,27,30).
What are the key properties of 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea?
1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 427.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 149007912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).