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

C21H36N6O — CID 111891695

IUPAC1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(CC)CC
InChIInChI=1S/C21H36N6O/c1-4-16(5-2)13-25-21(23-6-3)26-14-17-9-7-11-24-20(17)27-12-8-10-18(15-27)19(22)28/h7,9,11,16,18H,4-6,8,10,12-15H2,1-3H3,(H2,22,28)(H2,23,25,26)
InChIKeyFAZPIMVWMPSRGZ-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.27
Rot. Bonds9

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

1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111891695) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111891695
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(CC)CC
InChIInChI=1S/C21H36N6O/c1-4-16(5-2)13-25-21(23-6-3)26-14-17-9-7-11-24-20(17)27-12-8-10-18(15-27)19(22)28/h7,9,11,16,18H,4-6,8,10,12-15H2,1-3H3,(H2,22,28)(H2,23,25,26)
InChIKeyFAZPIMVWMPSRGZ-UHFFFAOYSA-N
XLogP2.27
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111127701
1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111128546
1-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111174110
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111659805
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
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-[[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111216897
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110992164

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111891695) is 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(CC)CC.
What is the InChIKey of 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is FAZPIMVWMPSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-4-16(5-2)13-25-21(23-6-3)26-14-17-9-7-11-24-20(17)27-12-8-10-18(15-27)19(22)28/h7,9,11,16,18H,4-6,8,10,12-15H2,1-3H3,(H2,22,28)(H2,23,25,26).
What are the key properties of 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111891695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).