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

C22H38IN5O — CID 111632940

IUPACN-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-18-8-7-15-27(17-18)14-5-4-12-25-22(24-3)26-13-11-19-9-6-10-20(16-19)21(28)23-2;/h6,9-10,16,18H,4-5,7-8,11-15,17H2,1-3H3,(H,23,28)(H2,24,25,26);1H
InChIKeyALWRXYZEBNVXHY-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.88
Rot. Bonds9

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

N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111632940) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111632940
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H37N5O.HI/c1-18-8-7-15-27(17-18)14-5-4-12-25-22(24-3)26-13-11-19-9-6-10-20(16-19)21(28)23-2;/h6,9-10,16,18H,4-5,7-8,11-15,17H2,1-3H3,(H,23,28)(H2,24,25,26);1H
InChIKeyALWRXYZEBNVXHY-UHFFFAOYSA-N
XLogP2.88
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111396584
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111229708
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-methyl-3-[2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634106
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111632940) is N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCCN1CCCC(C)C1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ALWRXYZEBNVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-18-8-7-15-27(17-18)14-5-4-12-25-22(24-3)26-13-11-19-9-6-10-20(16-19)21(28)23-2;/h6,9-10,16,18H,4-5,7-8,11-15,17H2,1-3H3,(H,23,28)(H2,24,25,26);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).