1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C20H35IN6O — CID 111128546

IUPAC1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC.I
InChIInChI=1S/C20H34N6O.HI/c1-3-5-6-11-24-20(22-4-2)25-14-16-9-7-12-23-19(16)26-13-8-10-17(15-26)18(21)27;/h7,9,12,17H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,27)(H2,22,24,25);1H
InChIKeyAEQGNAGVJNIUKJ-UHFFFAOYSA-N
MW502.45 g/mol
LogP2.65
Rot. Bonds9

About 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111128546) has the molecular formula C20H35IN6O and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111128546
Molecular FormulaC20H35IN6O
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC Name1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC.I
InChIInChI=1S/C20H34N6O.HI/c1-3-5-6-11-24-20(22-4-2)25-14-16-9-7-12-23-19(16)26-13-8-10-17(15-26)18(21)27;/h7,9,12,17H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,27)(H2,22,24,25);1H
InChIKeyAEQGNAGVJNIUKJ-UHFFFAOYSA-N
XLogP2.65
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 52.65
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

1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111212655
1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111256362
1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
1-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111174110
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
1-[3-[[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111216897
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111928131
1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111905958
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111659805
1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111928132

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111128546) is 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is CCCCCN/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC.I.
What is the InChIKey of 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is AEQGNAGVJNIUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O.HI/c1-3-5-6-11-24-20(22-4-2)25-14-16-9-7-12-23-19(16)26-13-8-10-17(15-26)18(21)27;/h7,9,12,17H,3-6,8,10-11,13-15H2,1-2H3,(H2,21,27)(H2,22,24,25);1H.
What are the key properties of 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111128546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).