N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine

C24H37N5 — CID 144582879

IUPACN-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine
SMILESC=C/C(C)=C1/C=C(/C=C/CNC2CCN(C)CC2)C=C/C1=N/N1CCN(C)CC1
InChIInChI=1S/C24H37N5/c1-5-20(2)23-19-21(7-6-12-25-22-10-13-27(3)14-11-22)8-9-24(23)26-29-17-15-28(4)16-18-29/h5-9,19,22,25H,1,10-18H2,2-4H3/b7-6+,23-20-,26-24-
InChIKeyFDUQDTOVKBMSDK-DKHHDFTQSA-N
MW395.60 g/mol
LogP2.83
Rot. Bonds6

About N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine

N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine (PubChem CID 144582879) has the molecular formula C24H37N5 and a molecular weight of 395.60 g/mol. Its IUPAC name is N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine
PubChem CID144582879
Molecular FormulaC24H37N5
Molecular Weight395.60 g/mol
Exact Mass395.30
IUPAC NameN-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine
SMILESC=C/C(C)=C1/C=C(/C=C/CNC2CCN(C)CC2)C=C/C1=N/N1CCN(C)CC1
InChIInChI=1S/C24H37N5/c1-5-20(2)23-19-21(7-6-12-25-22-10-13-27(3)14-11-22)8-9-24(23)26-29-17-15-28(4)16-18-29/h5-9,19,22,25H,1,10-18H2,2-4H3/b7-6+,23-20-,26-24-
InChIKeyFDUQDTOVKBMSDK-DKHHDFTQSA-N
XLogP2.83
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine (CID 144582879) is N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine is C=C/C(C)=C1/C=C(/C=C/CNC2CCN(C)CC2)C=C/C1=N/N1CCN(C)CC1.
What is the InChIKey of N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine?
The InChIKey is FDUQDTOVKBMSDK-DKHHDFTQSA-N. The full InChI is InChI=1S/C24H37N5/c1-5-20(2)23-19-21(7-6-12-25-22-10-13-27(3)14-11-22)8-9-24(23)26-29-17-15-28(4)16-18-29/h5-9,19,22,25H,1,10-18H2,2-4H3/b7-6+,23-20-,26-24-.
What are the key properties of N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine?
N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine has a molecular weight of 395.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(3Z,4Z)-3-but-3-en-2-ylidene-4-(4-methylpiperazin-1-yl)iminocyclohexa-1,5-dien-1-yl]prop-2-enyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 144582879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).