N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine

C23H30N4 — CID 153383332

IUPACN-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine
SMILESC=c1cn[nH]/c1=C/C=C(\C)c1cc(C)c(/N=C(\C)C2CCNCC2)c(C)c1
InChIInChI=1S/C23H30N4/c1-15(6-7-22-18(4)14-25-27-22)21-12-16(2)23(17(3)13-21)26-19(5)20-8-10-24-11-9-20/h6-7,12-14,20,24,27H,4,8-11H2,1-3,5H3/b15-6+,22-7+,26-19+
InChIKeySMTGTVKFNNFVRJ-NWNHYSIMSA-N
MW362.52 g/mol
LogP3.41
Rot. Bonds4

About N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine

N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine (PubChem CID 153383332) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine
PubChem CID153383332
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC NameN-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine
SMILESC=c1cn[nH]/c1=C/C=C(\C)c1cc(C)c(/N=C(\C)C2CCNCC2)c(C)c1
InChIInChI=1S/C23H30N4/c1-15(6-7-22-18(4)14-25-27-22)21-12-16(2)23(17(3)13-21)26-19(5)20-8-10-24-11-9-20/h6-7,12-14,20,24,27H,4,8-11H2,1-3,5H3/b15-6+,22-7+,26-19+
InChIKeySMTGTVKFNNFVRJ-NWNHYSIMSA-N
XLogP3.41
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.41
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 N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine?
The IUPAC name of N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine (CID 153383332) is N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine.
What is the SMILES notation for N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine?
The canonical SMILES for N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine is C=c1cn[nH]/c1=C/C=C(\C)c1cc(C)c(/N=C(\C)C2CCNCC2)c(C)c1.
What is the InChIKey of N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine?
The InChIKey is SMTGTVKFNNFVRJ-NWNHYSIMSA-N. The full InChI is InChI=1S/C23H30N4/c1-15(6-7-22-18(4)14-25-27-22)21-12-16(2)23(17(3)13-21)26-19(5)20-8-10-24-11-9-20/h6-7,12-14,20,24,27H,4,8-11H2,1-3,5H3/b15-6+,22-7+,26-19+.
What are the key properties of N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine?
N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine has a molecular weight of 362.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine is sourced from PubChem (CID 153383332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).