1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C21H36IN5O2 — CID 111282646

IUPAC1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H35N5O2.HI/c1-23-21(25(2)16-18-8-4-5-9-19(18)28-3)24-12-6-7-13-26-14-10-17(11-15-26)20(22)27;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H2,22,27)(H,23,24);1H
InChIKeyCOZWTCSELFWODT-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.30
Rot. Bonds9

About 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111282646) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111282646
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H35N5O2.HI/c1-23-21(25(2)16-18-8-4-5-9-19(18)28-3)24-12-6-7-13-26-14-10-17(11-15-26)20(22)27;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H2,22,27)(H,23,24);1H
InChIKeyCOZWTCSELFWODT-UHFFFAOYSA-N
XLogP2.30
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111282707
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110951079
1-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111281483
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111282280
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111282646) is 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is COZWTCSELFWODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-23-21(25(2)16-18-8-4-5-9-19(18)28-3)24-12-6-7-13-26-14-10-17(11-15-26)20(22)27;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H2,22,27)(H,23,24);1H.
What are the key properties of 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111282646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).