(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide

C19H28N4 — CID 139398825

IUPAC(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide
SMILESCC/C(NC)=C(CC)/C(N)=N/C1C=CC(C2C=NC=CC2)=CC1
InChIInChI=1S/C19H28N4/c1-4-17(18(5-2)21-3)19(20)23-16-10-8-14(9-11-16)15-7-6-12-22-13-15/h6,8-10,12-13,15-16,21H,4-5,7,11H2,1-3H3,(H2,20,23)/b18-17-
InChIKeyGEYJETOQHLYSMZ-ZCXUNETKSA-N
MW312.46 g/mol
LogP3.50
Rot. Bonds6

About (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide

(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide (PubChem CID 139398825) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide
PubChem CID139398825
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide
SMILESCC/C(NC)=C(CC)/C(N)=N/C1C=CC(C2C=NC=CC2)=CC1
InChIInChI=1S/C19H28N4/c1-4-17(18(5-2)21-3)19(20)23-16-10-8-14(9-11-16)15-7-6-12-22-13-15/h6,8-10,12-13,15-16,21H,4-5,7,11H2,1-3H3,(H2,20,23)/b18-17-
InChIKeyGEYJETOQHLYSMZ-ZCXUNETKSA-N
XLogP3.50
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide?
The IUPAC name of (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide (CID 139398825) is (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide.
What is the SMILES notation for (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide?
The canonical SMILES for (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide is CC/C(NC)=C(CC)/C(N)=N/C1C=CC(C2C=NC=CC2)=CC1.
What is the InChIKey of (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide?
The InChIKey is GEYJETOQHLYSMZ-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H28N4/c1-4-17(18(5-2)21-3)19(20)23-16-10-8-14(9-11-16)15-7-6-12-22-13-15/h6,8-10,12-13,15-16,21H,4-5,7,11H2,1-3H3,(H2,20,23)/b18-17-.
What are the key properties of (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide?
(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide has a molecular weight of 312.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide is sourced from PubChem (CID 139398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).