(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine

C19H35N3O — CID 170749585

IUPAC(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
SMILESCC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H35N3O/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17/h13,16-17,21H,4-12,14,20H2,1-3H3/b18-13+
InChIKeyJXJFPABHEMXMNE-QGOAFFKASA-N
MW321.51 g/mol
LogP3.01
Rot. Bonds6

About (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine

(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine (PubChem CID 170749585) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine.

Molecular Properties

Compound Name(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
PubChem CID170749585
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Name(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
SMILESCC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H35N3O/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17/h13,16-17,21H,4-12,14,20H2,1-3H3/b18-13+
InChIKeyJXJFPABHEMXMNE-QGOAFFKASA-N
XLogP3.01
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The IUPAC name of (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine (CID 170749585) is (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine.
What is the SMILES notation for (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The canonical SMILES for (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine is CC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1.
What is the InChIKey of (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The InChIKey is JXJFPABHEMXMNE-QGOAFFKASA-N. The full InChI is InChI=1S/C19H35N3O/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17/h13,16-17,21H,4-12,14,20H2,1-3H3/b18-13+.
What are the key properties of (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine has a molecular weight of 321.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine is sourced from PubChem (CID 170749585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).