1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C23H40N6O — CID 111127701

IUPAC1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCCC(CC)CN/C(=N/Cc1cccnc1N1CCC(C(N)=O)CC1)NCC
InChIInChI=1S/C23H40N6O/c1-4-7-9-18(5-2)16-27-23(25-6-3)28-17-20-10-8-13-26-22(20)29-14-11-19(12-15-29)21(24)30/h8,10,13,18-19H,4-7,9,11-12,14-17H2,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyTYMXBYHCPMCSJN-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.05
Rot. Bonds11

About 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111127701) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111127701
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCCC(CC)CN/C(=N/Cc1cccnc1N1CCC(C(N)=O)CC1)NCC
InChIInChI=1S/C23H40N6O/c1-4-7-9-18(5-2)16-27-23(25-6-3)28-17-20-10-8-13-26-22(20)29-14-11-19(12-15-29)21(24)30/h8,10,13,18-19H,4-7,9,11-12,14-17H2,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyTYMXBYHCPMCSJN-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111635325
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635326
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111928132
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111928131
1-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110992164
1-[3-[[[amino(butylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111100567
1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111673195
1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111128546
1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111905958
1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111717621

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111127701) is 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is CCCCC(CC)CN/C(=N/Cc1cccnc1N1CCC(C(N)=O)CC1)NCC.
What is the InChIKey of 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is TYMXBYHCPMCSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-4-7-9-18(5-2)16-27-23(25-6-3)28-17-20-10-8-13-26-22(20)29-14-11-19(12-15-29)21(24)30/h8,10,13,18-19H,4-7,9,11-12,14-17H2,1-3H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111127701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).