N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine

C16H21N3O — CID 176541258

IUPACN-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine
SMILESC=C1C=C=NC(C)=C1/N=C(\C)C(=C)NC1CCOCC1
InChIInChI=1S/C16H21N3O/c1-11-5-8-17-14(4)16(11)19-13(3)12(2)18-15-6-9-20-10-7-15/h5,15,18H,1-2,6-7,9-10H2,3-4H3/b19-13+
InChIKeyWELDPDMUXHEFFM-CPNJWEJPSA-N
MW271.36 g/mol
LogP2.76
Rot. Bonds4

About N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine

N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine (PubChem CID 176541258) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine.

Molecular Properties

Compound NameN-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine
PubChem CID176541258
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine
SMILESC=C1C=C=NC(C)=C1/N=C(\C)C(=C)NC1CCOCC1
InChIInChI=1S/C16H21N3O/c1-11-5-8-17-14(4)16(11)19-13(3)12(2)18-15-6-9-20-10-7-15/h5,15,18H,1-2,6-7,9-10H2,3-4H3/b19-13+
InChIKeyWELDPDMUXHEFFM-CPNJWEJPSA-N
XLogP2.76
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine?
The IUPAC name of N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine (CID 176541258) is N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine.
What is the SMILES notation for N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine?
The canonical SMILES for N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine is C=C1C=C=NC(C)=C1/N=C(\C)C(=C)NC1CCOCC1.
What is the InChIKey of N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine?
The InChIKey is WELDPDMUXHEFFM-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-5-8-17-14(4)16(11)19-13(3)12(2)18-15-6-9-20-10-7-15/h5,15,18H,1-2,6-7,9-10H2,3-4H3/b19-13+.
What are the key properties of N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine?
N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methyl-4-methylidene-3-pyridinyl)imino]but-1-en-2-yl]oxan-4-amine is sourced from PubChem (CID 176541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).