(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine

C23H35FN4 — CID 146504423

IUPAC(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine
SMILESC=C(CC)/N=C(C(\F)=C/C)/n1cc(C2CCNCC2)c(=C/N)/c1=C\CC(C)C
InChIInChI=1S/C23H35FN4/c1-6-17(5)27-23(21(24)7-2)28-15-20(18-10-12-26-13-11-18)19(14-25)22(28)9-8-16(3)4/h7,9,14-16,18,26H,5-6,8,10-13,25H2,1-4H3/b19-14-,21-7+,22-9+,27-23+
InChIKeyQTDOXGURJYWSPY-XVMTZWPWSA-N
MW386.56 g/mol
LogP3.52
Rot. Bonds6

About (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine

(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine (PubChem CID 146504423) has the molecular formula C23H35FN4 and a molecular weight of 386.56 g/mol. Its IUPAC name is (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine
PubChem CID146504423
Molecular FormulaC23H35FN4
Molecular Weight386.56 g/mol
Exact Mass386.28
IUPAC Name(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine
SMILESC=C(CC)/N=C(C(\F)=C/C)/n1cc(C2CCNCC2)c(=C/N)/c1=C\CC(C)C
InChIInChI=1S/C23H35FN4/c1-6-17(5)27-23(21(24)7-2)28-15-20(18-10-12-26-13-11-18)19(14-25)22(28)9-8-16(3)4/h7,9,14-16,18,26H,5-6,8,10-13,25H2,1-4H3/b19-14-,21-7+,22-9+,27-23+
InChIKeyQTDOXGURJYWSPY-XVMTZWPWSA-N
XLogP3.52
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine?
The IUPAC name of (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine (CID 146504423) is (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine.
What is the SMILES notation for (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine?
The canonical SMILES for (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine is C=C(CC)/N=C(C(\F)=C/C)/n1cc(C2CCNCC2)c(=C/N)/c1=C\CC(C)C.
What is the InChIKey of (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine?
The InChIKey is QTDOXGURJYWSPY-XVMTZWPWSA-N. The full InChI is InChI=1S/C23H35FN4/c1-6-17(5)27-23(21(24)7-2)28-15-20(18-10-12-26-13-11-18)19(14-25)22(28)9-8-16(3)4/h7,9,14-16,18,26H,5-6,8,10-13,25H2,1-4H3/b19-14-,21-7+,22-9+,27-23+.
What are the key properties of (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine?
(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine has a molecular weight of 386.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine is sourced from PubChem (CID 146504423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).