3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea

C18H27Cl2N3O3 — CID 172745026

IUPAC3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
SMILESCC(NC(=O)N(C)C1CCCCN1C)c1cccc(OCCl)c1OCCl
InChIInChI=1S/C18H27Cl2N3O3/c1-13(14-7-6-8-15(25-11-19)17(14)26-12-20)21-18(24)23(3)16-9-4-5-10-22(16)2/h6-8,13,16H,4-5,9-12H2,1-3H3,(H,21,24)
InChIKeyJPJPSLTZHUILFH-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.98
Rot. Bonds7

About 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea

3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea (PubChem CID 172745026) has the molecular formula C18H27Cl2N3O3 and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
PubChem CID172745026
Molecular FormulaC18H27Cl2N3O3
Molecular Weight404.34 g/mol
Exact Mass403.14
IUPAC Name3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
SMILESCC(NC(=O)N(C)C1CCCCN1C)c1cccc(OCCl)c1OCCl
InChIInChI=1S/C18H27Cl2N3O3/c1-13(14-7-6-8-15(25-11-19)17(14)26-12-20)21-18(24)23(3)16-9-4-5-10-22(16)2/h6-8,13,16H,4-5,9-12H2,1-3H3,(H,21,24)
InChIKeyJPJPSLTZHUILFH-UHFFFAOYSA-N
XLogP3.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea
CID 172750824
3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
CID 172687963
3-methoxy-1-[1-(4-methoxynaphthalen-1-yl)ethyl]-1-[(2S)-1-methylpiperidin-2-yl]urea
CID 172737581
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
CID 70653329
1-methyl-3-(1-naphthalen-1-ylethyl)-1-(oxan-2-ylmethyl)urea
CID 86826830
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 86784726
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653331
N-[1-(2-chlorophenyl)ethyl]-2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]acetamide
CID 60503652
1-(dicyclopropylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 49472541
1-cyclopropyl-1-ethyl-3-[1-(2-phenoxyphenyl)ethyl]urea
CID 86881053
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The IUPAC name of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea (CID 172745026) is 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea.
What is the SMILES notation for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The canonical SMILES for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea is CC(NC(=O)N(C)C1CCCCN1C)c1cccc(OCCl)c1OCCl.
What is the InChIKey of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The InChIKey is JPJPSLTZHUILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3O3/c1-13(14-7-6-8-15(25-11-19)17(14)26-12-20)21-18(24)23(3)16-9-4-5-10-22(16)2/h6-8,13,16H,4-5,9-12H2,1-3H3,(H,21,24).
What are the key properties of 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea has a molecular weight of 404.34 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea is sourced from PubChem (CID 172745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).