methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C18H24Cl2N4O3 — CID 111255019

IUPACmethyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24Cl2N4O3/c1-21-18(24-9-5-12(6-10-24)17(26)27-2)23-8-7-22-16(25)13-3-4-14(19)15(20)11-13/h3-4,11-12H,5-10H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyVARBEQYTJGAHGN-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.18
Rot. Bonds5

About methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255019) has the molecular formula C18H24Cl2N4O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111255019
Molecular FormulaC18H24Cl2N4O3
Molecular Weight415.32 g/mol
Exact Mass414.12
IUPAC Namemethyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24Cl2N4O3/c1-21-18(24-9-5-12(6-10-24)17(26)27-2)23-8-7-22-16(25)13-3-4-14(19)15(20)11-13/h3-4,11-12H,5-10H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyVARBEQYTJGAHGN-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254556
3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111207859
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
3,4-dichloro-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111870132
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111255019) is methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VARBEQYTJGAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O3/c1-21-18(24-9-5-12(6-10-24)17(26)27-2)23-8-7-22-16(25)13-3-4-14(19)15(20)11-13/h3-4,11-12H,5-10H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 415.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).