(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine

C26H46N6 — CID 142584266

IUPAC(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine
SMILESC=C(/C=c1/cc(NC)nc/c1=C/C)C(=C)N(C)N.C=CC1CCN(CC(C)C)CC1.CN
InChIInChI=1S/C14H20N4.C11H21N.CH5N/c1-6-12-9-17-14(16-4)8-13(12)7-10(2)11(3)18(5)15;1-4-11-5-7-12(8-6-11)9-10(2)3;1-2/h6-9,16H,2-3,15H2,1,4-5H3;4,10-11H,1,5-9H2,2-3H3;2H2,1H3/b12-6-,13-7-;;
InChIKeyNTQCRWDNIWFZTB-XCAWBZNRSA-N
MW442.70 g/mol
LogP2.69
Rot. Bonds7

About (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine

(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine (PubChem CID 142584266) has the molecular formula C26H46N6 and a molecular weight of 442.70 g/mol. Its IUPAC name is (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine.

Molecular Properties

Compound Name(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine
PubChem CID142584266
Molecular FormulaC26H46N6
Molecular Weight442.70 g/mol
Exact Mass442.38
IUPAC Name(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine
SMILESC=C(/C=c1/cc(NC)nc/c1=C/C)C(=C)N(C)N.C=CC1CCN(CC(C)C)CC1.CN
InChIInChI=1S/C14H20N4.C11H21N.CH5N/c1-6-12-9-17-14(16-4)8-13(12)7-10(2)11(3)18(5)15;1-4-11-5-7-12(8-6-11)9-10(2)3;1-2/h6-9,16H,2-3,15H2,1,4-5H3;4,10-11H,1,5-9H2,2-3H3;2H2,1H3/b12-6-,13-7-;;
InChIKeyNTQCRWDNIWFZTB-XCAWBZNRSA-N
XLogP2.69
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine?
The IUPAC name of (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine (CID 142584266) is (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine.
What is the SMILES notation for (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine?
The canonical SMILES for (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine is C=C(/C=c1/cc(NC)nc/c1=C/C)C(=C)N(C)N.C=CC1CCN(CC(C)C)CC1.CN.
What is the InChIKey of (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine?
The InChIKey is NTQCRWDNIWFZTB-XCAWBZNRSA-N. The full InChI is InChI=1S/C14H20N4.C11H21N.CH5N/c1-6-12-9-17-14(16-4)8-13(12)7-10(2)11(3)18(5)15;1-4-11-5-7-12(8-6-11)9-10(2)3;1-2/h6-9,16H,2-3,15H2,1,4-5H3;4,10-11H,1,5-9H2,2-3H3;2H2,1H3/b12-6-,13-7-;;.
What are the key properties of (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine?
(4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine has a molecular weight of 442.70 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-4-[3-[amino(methyl)amino]-2-methylidenebut-3-enylidene]-5-ethylidene-N-methylpyridin-2-amine;4-ethenyl-1-(2-methylpropyl)piperidine;methanamine is sourced from PubChem (CID 142584266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).