N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine

C23H37N5 — CID 163703617

IUPACN-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine
SMILESC=NCN1CCN(C2CCN(C/C=C/c3ccc(C(C)(C)C)cn3)CC2)CC1
InChIInChI=1S/C23H37N5/c1-23(2,3)20-7-8-21(25-18-20)6-5-11-26-12-9-22(10-13-26)28-16-14-27(15-17-28)19-24-4/h5-8,18,22H,4,9-17,19H2,1-3H3/b6-5+
InChIKeyKDDTYYAQSMZVNX-AATRIKPKSA-N
MW383.58 g/mol
LogP3.13
Rot. Bonds6

About N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine

N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine (PubChem CID 163703617) has the molecular formula C23H37N5 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine
PubChem CID163703617
Molecular FormulaC23H37N5
Molecular Weight383.58 g/mol
Exact Mass383.30
IUPAC NameN-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine
SMILESC=NCN1CCN(C2CCN(C/C=C/c3ccc(C(C)(C)C)cn3)CC2)CC1
InChIInChI=1S/C23H37N5/c1-23(2,3)20-7-8-21(25-18-20)6-5-11-26-12-9-22(10-13-26)28-16-14-27(15-17-28)19-24-4/h5-8,18,22H,4,9-17,19H2,1-3H3/b6-5+
InChIKeyKDDTYYAQSMZVNX-AATRIKPKSA-N
XLogP3.13
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
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-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine?
The IUPAC name of N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine (CID 163703617) is N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine.
What is the SMILES notation for N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine?
The canonical SMILES for N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine is C=NCN1CCN(C2CCN(C/C=C/c3ccc(C(C)(C)C)cn3)CC2)CC1.
What is the InChIKey of N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine?
The InChIKey is KDDTYYAQSMZVNX-AATRIKPKSA-N. The full InChI is InChI=1S/C23H37N5/c1-23(2,3)20-7-8-21(25-18-20)6-5-11-26-12-9-22(10-13-26)28-16-14-27(15-17-28)19-24-4/h5-8,18,22H,4,9-17,19H2,1-3H3/b6-5+.
What are the key properties of N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine?
N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine has a molecular weight of 383.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[(E)-3-(5-tert-butyl-2-pyridinyl)prop-2-enyl]piperidin-4-yl]piperazin-1-yl]methyl]methanimine is sourced from PubChem (CID 163703617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).