3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal

C16H28N2O — CID 155742019

IUPAC3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal
SMILESCC/C=C\C1=C(C)CCNC1C(CC=O)CCNC
InChIInChI=1S/C16H28N2O/c1-4-5-6-15-13(2)7-11-18-16(15)14(9-12-19)8-10-17-3/h5-6,12,14,16-18H,4,7-11H2,1-3H3/b6-5-
InChIKeyBHPFZUMIBQRXOA-WAYWQWQTSA-N
MW264.41 g/mol
LogP2.45
Rot. Bonds8

About 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal

3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal (PubChem CID 155742019) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal.

Molecular Properties

Compound Name3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal
PubChem CID155742019
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal
SMILESCC/C=C\C1=C(C)CCNC1C(CC=O)CCNC
InChIInChI=1S/C16H28N2O/c1-4-5-6-15-13(2)7-11-18-16(15)14(9-12-19)8-10-17-3/h5-6,12,14,16-18H,4,7-11H2,1-3H3/b6-5-
InChIKeyBHPFZUMIBQRXOA-WAYWQWQTSA-N
XLogP2.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal?
The IUPAC name of 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal (CID 155742019) is 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal.
What is the SMILES notation for 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal?
The canonical SMILES for 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal is CC/C=C\C1=C(C)CCNC1C(CC=O)CCNC.
What is the InChIKey of 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal?
The InChIKey is BHPFZUMIBQRXOA-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-5-6-15-13(2)7-11-18-16(15)14(9-12-19)8-10-17-3/h5-6,12,14,16-18H,4,7-11H2,1-3H3/b6-5-.
What are the key properties of 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal?
3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal has a molecular weight of 264.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-but-1-enyl]-4-methyl-1,2,3,6-tetrahydropyridin-6-yl]-5-(methylamino)pentanal is sourced from PubChem (CID 155742019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).