methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H29IN4O4 — CID 111254556

IUPACmethyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H28N4O4.HI/c1-20-19(23-11-7-14(8-12-23)18(25)27-3)22-10-9-21-17(24)15-5-4-6-16(13-15)26-2;/h4-6,13-14H,7-12H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyUBOPANZKHVMBRH-UHFFFAOYSA-N
MW504.37 g/mol
LogP1.50
Rot. Bonds6

About methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254556) has the molecular formula C19H29IN4O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254556
Molecular FormulaC19H29IN4O4
Molecular Weight504.37 g/mol
Exact Mass504.12
IUPAC Namemethyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H28N4O4.HI/c1-20-19(23-11-7-14(8-12-23)18(25)27-3)22-10-9-21-17(24)15-5-4-6-16(13-15)26-2;/h4-6,13-14H,7-12H2,1-3H3,(H,20,22)(H,21,24);1H
InChIKeyUBOPANZKHVMBRH-UHFFFAOYSA-N
XLogP1.50
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557
3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111959713
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
3-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111734088
methyl 1-[N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255019
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110946733
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109415014
methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254556) is methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is UBOPANZKHVMBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.HI/c1-20-19(23-11-7-14(8-12-23)18(25)27-3)22-10-9-21-17(24)15-5-4-6-16(13-15)26-2;/h4-6,13-14H,7-12H2,1-3H3,(H,20,22)(H,21,24);1H.
What are the key properties of methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).