3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C21H36IN5O2 — CID 111386707

IUPAC3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-17-8-14-26(15-9-17)13-5-10-24-21(22-2)25-12-11-23-20(27)18-6-4-7-19(16-18)28-3;/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,23,27)(H2,22,24,25);1H
InChIKeyMZNJGSYQXWDBHS-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.33
Rot. Bonds9

About 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111386707) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111386707
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C21H35N5O2.HI/c1-17-8-14-26(15-9-17)13-5-10-24-21(22-2)25-12-11-23-20(27)18-6-4-7-19(16-18)28-3;/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,23,27)(H2,22,24,25);1H
InChIKeyMZNJGSYQXWDBHS-UHFFFAOYSA-N
XLogP2.33
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387681
3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
3-methoxy-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111915458
3-methoxy-N-[5-(4-methylpiperazin-1-yl)pentyl]benzamide
CID 110441580
tert-butyl N-[3-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885774
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111386582
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111386707) is 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1cccc(OC)c1.I.
What is the InChIKey of 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is MZNJGSYQXWDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-17-8-14-26(15-9-17)13-5-10-24-21(22-2)25-12-11-23-20(27)18-6-4-7-19(16-18)28-3;/h4,6-7,16-17H,5,8-15H2,1-3H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111386707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).