1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea

C22H27Cl2N3O — CID 53235419

IUPAC1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3O/c1-16-10-11-27(14-17-6-4-3-5-7-17)15-21(16)26(2)22(28)25-13-18-8-9-19(23)20(24)12-18/h3-9,12,16,21H,10-11,13-15H2,1-2H3,(H,25,28)/t16-,21+/m1/s1
InChIKeyCSJPLXAIWOSEEH-IERDGZPVSA-N
MW420.38 g/mol
LogP5.05
Rot. Bonds5

About 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea (PubChem CID 53235419) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
PubChem CID53235419
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H27Cl2N3O/c1-16-10-11-27(14-17-6-4-3-5-7-17)15-21(16)26(2)22(28)25-13-18-8-9-19(23)20(24)12-18/h3-9,12,16,21H,10-11,13-15H2,1-2H3,(H,25,28)/t16-,21+/m1/s1
InChIKeyCSJPLXAIWOSEEH-IERDGZPVSA-N
XLogP5.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
CID 53235421
1-(1-benzyl-3-methylpiperidin-4-yl)-1-methyl-3-prop-2-ynylurea
CID 71848262
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
CID 96542989
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
CID 23931715
N-(1-benzyl-3-pyrrolidin-1-ylpiperidin-4-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14872379
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea (CID 53235419) is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The InChIKey is CSJPLXAIWOSEEH-IERDGZPVSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-16-10-11-27(14-17-6-4-3-5-7-17)15-21(16)26(2)22(28)25-13-18-8-9-19(23)20(24)12-18/h3-9,12,16,21H,10-11,13-15H2,1-2H3,(H,25,28)/t16-,21+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea?
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea has a molecular weight of 420.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 53235419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).