1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C21H36IN5O — CID 111060530

IUPAC1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-3-16-8-7-9-17(4-2)19(16)25-21(23)24-12-5-6-13-26-14-10-18(11-15-26)20(22)27;/h7-9,18H,3-6,10-15H2,1-2H3,(H2,22,27)(H3,23,24,25);1H
InChIKeyMCNUFIGBGSOHLC-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.13
Rot. Bonds9

About 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111060530) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111060530
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-3-16-8-7-9-17(4-2)19(16)25-21(23)24-12-5-6-13-26-14-10-18(11-15-26)20(22)27;/h7-9,18H,3-6,10-15H2,1-2H3,(H2,22,27)(H3,23,24,25);1H
InChIKeyMCNUFIGBGSOHLC-UHFFFAOYSA-N
XLogP3.13
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.13
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

1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111803616
1-(2,6-diethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065335
1-(2,6-diethylphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081775
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098480
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111060530) is 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is MCNUFIGBGSOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-3-16-8-7-9-17(4-2)19(16)25-21(23)24-12-5-6-13-26-14-10-18(11-15-26)20(22)27;/h7-9,18H,3-6,10-15H2,1-2H3,(H2,22,27)(H3,23,24,25);1H.
What are the key properties of 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[amino-(2,6-diethylanilino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111060530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).