(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine

C16H29N3O — CID 162362109

IUPAC(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1
InChIInChI=1S/C16H29N3O/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19/h5-6,14,17H,2,7-13H2,1,3-4H3/b15-5+,16-14+
InChIKeyLWOPEIGSUMMDGJ-SKJHUXOFSA-N
MW279.43 g/mol
LogP1.83
Rot. Bonds8

About (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine

(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine (PubChem CID 162362109) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
PubChem CID162362109
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1
InChIInChI=1S/C16H29N3O/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19/h5-6,14,17H,2,7-13H2,1,3-4H3/b15-5+,16-14+
InChIKeyLWOPEIGSUMMDGJ-SKJHUXOFSA-N
XLogP1.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine (CID 162362109) is (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine is C=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1.
What is the InChIKey of (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The InChIKey is LWOPEIGSUMMDGJ-SKJHUXOFSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19/h5-6,14,17H,2,7-13H2,1,3-4H3/b15-5+,16-14+.
What are the key properties of (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine has a molecular weight of 279.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 162362109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).