N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide

C15H27N3O2 — CID 170152282

IUPACN-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide
SMILESC=CC(=O)N/C(C)=C(/C=C(\C)OC)N(C)CCN(C)C
InChIInChI=1S/C15H27N3O2/c1-8-15(19)16-13(3)14(11-12(2)20-7)18(6)10-9-17(4)5/h8,11H,1,9-10H2,2-7H3,(H,16,19)/b12-11+,14-13-
InChIKeyNSIBDXFWJJWNKT-WCYNZMGESA-N
MW281.40 g/mol
LogP1.56
Rot. Bonds8

About N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide

N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide (PubChem CID 170152282) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide
PubChem CID170152282
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC NameN-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide
SMILESC=CC(=O)N/C(C)=C(/C=C(\C)OC)N(C)CCN(C)C
InChIInChI=1S/C15H27N3O2/c1-8-15(19)16-13(3)14(11-12(2)20-7)18(6)10-9-17(4)5/h8,11H,1,9-10H2,2-7H3,(H,16,19)/b12-11+,14-13-
InChIKeyNSIBDXFWJJWNKT-WCYNZMGESA-N
XLogP1.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide?
The IUPAC name of N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide (CID 170152282) is N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide is C=CC(=O)N/C(C)=C(/C=C(\C)OC)N(C)CCN(C)C.
What is the InChIKey of N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide?
The InChIKey is NSIBDXFWJJWNKT-WCYNZMGESA-N. The full InChI is InChI=1S/C15H27N3O2/c1-8-15(19)16-13(3)14(11-12(2)20-7)18(6)10-9-17(4)5/h8,11H,1,9-10H2,2-7H3,(H,16,19)/b12-11+,14-13-.
What are the key properties of N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide?
N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide has a molecular weight of 281.40 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-3-[2-(dimethylamino)ethyl-methylamino]-5-methoxyhexa-2,4-dien-2-yl]prop-2-enamide is sourced from PubChem (CID 170152282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).