3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

C20H31ClN4O — CID 99818022

IUPAC3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)CC1
InChIInChI=1S/C20H31ClN4O/c1-23-12-9-16(10-13-23)14-24(2)20(26)22-17-6-5-11-25(15-17)19-8-4-3-7-18(19)21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyDBEPDALKAQJYBB-KRWDZBQOSA-N
MW378.95 g/mol
LogP3.29
Rot. Bonds4

About 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 99818022) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID99818022
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)CC1
InChIInChI=1S/C20H31ClN4O/c1-23-12-9-16(10-13-23)14-24(2)20(26)22-17-6-5-11-25(15-17)19-8-4-3-7-18(19)21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyDBEPDALKAQJYBB-KRWDZBQOSA-N
XLogP3.29
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea with MolForge

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Related Compounds

3-[1-(2-chlorophenyl)piperidin-3-yl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111507150
3-[1-(2-chlorophenyl)piperidin-3-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 111507151
3-cyclopentyl-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 115613492
N-[1-(2-chlorophenyl)piperidin-3-yl]-2-(1-methylpyrazol-3-yl)acetamide
CID 136522287
3-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 71879257
4-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]butanamide
CID 119882578
N-[4-[[(3R)-1-(2-chlorophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
CID 99715413
1-[[1-(2-chlorophenyl)piperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122003462
1-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]cyclopentane-1-carboxamide
CID 119882542
2-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]-2-phenylacetamide
CID 119882522
N-[1-(2-chlorophenyl)piperidin-3-yl]-2-(4-methyl-2-oxo-1-pyridinyl)acetamide
CID 126813830
N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111996044

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 99818022) is 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CN(C)C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)CC1.
What is the InChIKey of 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is DBEPDALKAQJYBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-23-12-9-16(10-13-23)14-24(2)20(26)22-17-6-5-11-25(15-17)19-8-4-3-7-18(19)21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 378.95 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 99818022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).