N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine

C14H22N2 — CID 89366339

IUPACN-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine
SMILESC=C/C=C\N=C\C(C)C=C1CCN(C)CC1
InChIInChI=1S/C14H22N2/c1-4-5-8-15-12-13(2)11-14-6-9-16(3)10-7-14/h4-5,8,11-13H,1,6-7,9-10H2,2-3H3/b8-5-,15-12+
InChIKeyBKNVTLURFQTBNY-KYRQRRJPSA-N
MW218.34 g/mol
LogP3.05
Rot. Bonds4

About N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine

N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine (PubChem CID 89366339) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine
PubChem CID89366339
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine
SMILESC=C/C=C\N=C\C(C)C=C1CCN(C)CC1
InChIInChI=1S/C14H22N2/c1-4-5-8-15-12-13(2)11-14-6-9-16(3)10-7-14/h4-5,8,11-13H,1,6-7,9-10H2,2-3H3/b8-5-,15-12+
InChIKeyBKNVTLURFQTBNY-KYRQRRJPSA-N
XLogP3.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine (CID 89366339) is N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine is C=C/C=C\N=C\C(C)C=C1CCN(C)CC1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine?
The InChIKey is BKNVTLURFQTBNY-KYRQRRJPSA-N. The full InChI is InChI=1S/C14H22N2/c1-4-5-8-15-12-13(2)11-14-6-9-16(3)10-7-14/h4-5,8,11-13H,1,6-7,9-10H2,2-3H3/b8-5-,15-12+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine?
N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine has a molecular weight of 218.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-2-methyl-3-(1-methylpiperidin-4-ylidene)propan-1-imine is sourced from PubChem (CID 89366339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).