1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea

C21H25Cl2N3O — CID 20779426

IUPAC1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea
SMILESCc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-15-3-5-16(6-4-15)21(7-9-26(2)10-8-21)14-24-20(27)25-19-12-17(22)11-18(23)13-19/h3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25,27)
InChIKeyXWAIJWKTDQPUKU-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.09
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea

1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea (PubChem CID 20779426) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea
PubChem CID20779426
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea
SMILESCc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-15-3-5-16(6-4-15)21(7-9-26(2)10-8-21)14-24-20(27)25-19-12-17(22)11-18(23)13-19/h3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25,27)
InChIKeyXWAIJWKTDQPUKU-UHFFFAOYSA-N
XLogP5.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
CID 57339424
NAcM-OPT
CID 126711307
1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10230490
1-(4-Chlorophenyl)-3-(4-methylbenzyl)urea
CID 2337855
N-(3-chlorophenyl)-N'-(2-phenylethyl)urea
CID 791966
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
4-(3,4-Dichlorophenyl)-N-[4-(propan-2-YL)phenyl]piperazine-1-carboxamide
CID 3869471

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea (CID 20779426) is 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea is Cc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea?
The InChIKey is XWAIJWKTDQPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-15-3-5-16(6-4-15)21(7-9-26(2)10-8-21)14-24-20(27)25-19-12-17(22)11-18(23)13-19/h3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea?
1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea has a molecular weight of 406.36 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[[1-methyl-4-(4-methylphenyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 20779426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).