(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide

C26H42N4 — CID 146424405

IUPAC(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide
SMILESC=C(/C=C\C1=C(C)NCCC1)C1CCN(/C(C)=C(C)/C(N)=N/C[C@H](C)C(=C)C)CC1
InChIInChI=1S/C26H42N4/c1-18(2)20(4)17-29-26(27)21(5)23(7)30-15-12-24(13-16-30)19(3)10-11-25-9-8-14-28-22(25)6/h10-11,20,24,28H,1,3,8-9,12-17H2,2,4-7H3,(H2,27,29)/b11-10-,23-21+/t20-/m0/s1
InChIKeyDUWBALRLAMDBGJ-QERGAVOYSA-N
MW410.65 g/mol
LogP5.33
Rot. Bonds8

About (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide

(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide (PubChem CID 146424405) has the molecular formula C26H42N4 and a molecular weight of 410.65 g/mol. Its IUPAC name is (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide
PubChem CID146424405
Molecular FormulaC26H42N4
Molecular Weight410.65 g/mol
Exact Mass410.34
IUPAC Name(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide
SMILESC=C(/C=C\C1=C(C)NCCC1)C1CCN(/C(C)=C(C)/C(N)=N/C[C@H](C)C(=C)C)CC1
InChIInChI=1S/C26H42N4/c1-18(2)20(4)17-29-26(27)21(5)23(7)30-15-12-24(13-16-30)19(3)10-11-25-9-8-14-28-22(25)6/h10-11,20,24,28H,1,3,8-9,12-17H2,2,4-7H3,(H2,27,29)/b11-10-,23-21+/t20-/m0/s1
InChIKeyDUWBALRLAMDBGJ-QERGAVOYSA-N
XLogP5.33
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide?
The IUPAC name of (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide (CID 146424405) is (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide.
What is the SMILES notation for (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide?
The canonical SMILES for (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide is C=C(/C=C\C1=C(C)NCCC1)C1CCN(/C(C)=C(C)/C(N)=N/C[C@H](C)C(=C)C)CC1.
What is the InChIKey of (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide?
The InChIKey is DUWBALRLAMDBGJ-QERGAVOYSA-N. The full InChI is InChI=1S/C26H42N4/c1-18(2)20(4)17-29-26(27)21(5)23(7)30-15-12-24(13-16-30)19(3)10-11-25-9-8-14-28-22(25)6/h10-11,20,24,28H,1,3,8-9,12-17H2,2,4-7H3,(H2,27,29)/b11-10-,23-21+/t20-/m0/s1.
What are the key properties of (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide?
(E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide has a molecular weight of 410.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[(2R)-2,3-dimethylbut-3-enyl]-2-methyl-3-[4-[(3Z)-4-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)buta-1,3-dien-2-yl]piperidin-1-yl]but-2-enimidamide is sourced from PubChem (CID 146424405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).