1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea

C24H32ClN3O3 — CID 71847774

IUPAC1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
SMILESCOCCOc1c(Cl)cccc1NC(=O)N(C)C1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C24H32ClN3O3/c1-18-16-28(17-19-8-5-4-6-9-19)13-12-22(18)27(2)24(29)26-21-11-7-10-20(25)23(21)31-15-14-30-3/h4-11,18,22H,12-17H2,1-3H3,(H,26,29)
InChIKeyWDXPUOQDUUUXML-UHFFFAOYSA-N
MW445.99 g/mol
LogP4.74
Rot. Bonds8

About 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea

1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea (PubChem CID 71847774) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
PubChem CID71847774
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
SMILESCOCCOc1c(Cl)cccc1NC(=O)N(C)C1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C24H32ClN3O3/c1-18-16-28(17-19-8-5-4-6-9-19)13-12-22(18)27(2)24(29)26-21-11-7-10-20(25)23(21)31-15-14-30-3/h4-11,18,22H,12-17H2,1-3H3,(H,26,29)
InChIKeyWDXPUOQDUUUXML-UHFFFAOYSA-N
XLogP4.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 97228493
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
CID 53235421
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-ethoxy-N-methylacetamide
CID 124730164
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078161
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 96533752
N-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-methoxypropanamide
CID 98773554

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea?
The IUPAC name of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea (CID 71847774) is 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea.
What is the SMILES notation for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea?
The canonical SMILES for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea is COCCOc1c(Cl)cccc1NC(=O)N(C)C1CCN(Cc2ccccc2)CC1C.
What is the InChIKey of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea?
The InChIKey is WDXPUOQDUUUXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-18-16-28(17-19-8-5-4-6-9-19)13-12-22(18)27(2)24(29)26-21-11-7-10-20(25)23(21)31-15-14-30-3/h4-11,18,22H,12-17H2,1-3H3,(H,26,29).
What are the key properties of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea?
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea has a molecular weight of 445.99 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea is sourced from PubChem (CID 71847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).