1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H40N6O — CID 111212655

IUPAC1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCCCCCC(C)N/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC
InChIInChI=1S/C23H40N6O/c1-4-6-7-8-11-18(3)28-23(25-5-2)27-16-19-12-9-14-26-22(19)29-15-10-13-20(17-29)21(24)30/h9,12,14,18,20H,4-8,10-11,13,15-17H2,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyZHCJSFNSTMKZGG-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.20
Rot. Bonds11

About 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111212655) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111212655
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCCCCCC(C)N/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC
InChIInChI=1S/C23H40N6O/c1-4-6-7-8-11-18(3)28-23(25-5-2)27-16-19-12-9-14-26-22(19)29-15-10-13-20(17-29)21(24)30/h9,12,14,18,20H,4-8,10-11,13,15-17H2,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyZHCJSFNSTMKZGG-UHFFFAOYSA-N
XLogP3.20
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.20
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'}

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Related Compounds

1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111128546
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111256362
1-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111174110
1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111659805
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111216897
1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111127701
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434
1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111735206

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111212655) is 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCCCCCC(C)N/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC.
What is the InChIKey of 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is ZHCJSFNSTMKZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-4-6-7-8-11-18(3)28-23(25-5-2)27-16-19-12-9-14-26-22(19)29-15-10-13-20(17-29)21(24)30/h9,12,14,18,20H,4-8,10-11,13,15-17H2,1-3H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).