[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea

C21H25Cl2N3O — CID 142000870

IUPAC[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(N)=O)c1CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl2N3O/c1-14-3-2-4-20(25-21(24)27)17(14)13-26-9-7-15(8-10-26)11-16-5-6-18(22)19(23)12-16/h2-6,12,15H,7-11,13H2,1H3,(H3,24,25,27)
InChIKeySQGAPDYKMQSLBX-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.25
Rot. Bonds5

About [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea

[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea (PubChem CID 142000870) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea
PubChem CID142000870
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(N)=O)c1CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H25Cl2N3O/c1-14-3-2-4-20(25-21(24)27)17(14)13-26-9-7-15(8-10-26)11-16-5-6-18(22)19(23)12-16/h2-6,12,15H,7-11,13H2,1H3,(H3,24,25,27)
InChIKeySQGAPDYKMQSLBX-UHFFFAOYSA-N
XLogP5.25
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea with MolForge

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Related Compounds

1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
CID 20714103
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium
CID 142001235
N-(3-carbamoyl-2-methylphenyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284541
[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium
CID 142000841
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea
CID 23503337
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
2-(3,4-dichlorophenyl)-N-(2-methylphenyl)acetamide
CID 2599145
1-[(2-methylphenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 45007317
N-[5-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]pentan-2-yl]-N,2-dimethylaniline
CID 143038793
N-(2-carbamoylphenyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43926199
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea?
The IUPAC name of [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea (CID 142000870) is [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea.
What is the SMILES notation for [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea?
The canonical SMILES for [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea is Cc1cccc(NC(N)=O)c1CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea?
The InChIKey is SQGAPDYKMQSLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-14-3-2-4-20(25-21(24)27)17(14)13-26-9-7-15(8-10-26)11-16-5-6-18(22)19(23)12-16/h2-6,12,15H,7-11,13H2,1H3,(H3,24,25,27).
What are the key properties of [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea?
[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea has a molecular weight of 406.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea is sourced from PubChem (CID 142000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).