5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine

C23H36N4 — CID 174025823

IUPAC5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine
SMILESC=C(CC)C1=C(/C(=C\C)C2CCNCC2)CC(=NC(=C)N2CC[C@H](C)C2)N1
InChIInChI=1S/C23H36N4/c1-6-17(4)23-21(20(7-2)19-8-11-24-12-9-19)14-22(26-23)25-18(5)27-13-10-16(3)15-27/h7,16,19,24H,4-6,8-15H2,1-3H3,(H,25,26)/b20-7-/t16-/m0/s1
InChIKeyHLJVVJKJGJNIRR-LIEAPBGNSA-N
MW368.57 g/mol
LogP4.36
Rot. Bonds6

About 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine

5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine (PubChem CID 174025823) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine.

Molecular Properties

Compound Name5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine
PubChem CID174025823
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine
SMILESC=C(CC)C1=C(/C(=C\C)C2CCNCC2)CC(=NC(=C)N2CC[C@H](C)C2)N1
InChIInChI=1S/C23H36N4/c1-6-17(4)23-21(20(7-2)19-8-11-24-12-9-19)14-22(26-23)25-18(5)27-13-10-16(3)15-27/h7,16,19,24H,4-6,8-15H2,1-3H3,(H,25,26)/b20-7-/t16-/m0/s1
InChIKeyHLJVVJKJGJNIRR-LIEAPBGNSA-N
XLogP4.36
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine?
The IUPAC name of 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine (CID 174025823) is 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine.
What is the SMILES notation for 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine?
The canonical SMILES for 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine is C=C(CC)C1=C(/C(=C\C)C2CCNCC2)CC(=NC(=C)N2CC[C@H](C)C2)N1.
What is the InChIKey of 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine?
The InChIKey is HLJVVJKJGJNIRR-LIEAPBGNSA-N. The full InChI is InChI=1S/C23H36N4/c1-6-17(4)23-21(20(7-2)19-8-11-24-12-9-19)14-22(26-23)25-18(5)27-13-10-16(3)15-27/h7,16,19,24H,4-6,8-15H2,1-3H3,(H,25,26)/b20-7-/t16-/m0/s1.
What are the key properties of 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine?
5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine has a molecular weight of 368.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine is sourced from PubChem (CID 174025823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).