N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine

C19H35N3O2 — CID 143046244

IUPACN-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine
SMILESC=C(/C=C\C(=C)N1CCN(CCN(C)CCC)CC1)OCCOC
InChIInChI=1S/C19H35N3O2/c1-6-9-20(4)10-11-21-12-14-22(15-13-21)18(2)7-8-19(3)24-17-16-23-5/h7-8H,2-3,6,9-17H2,1,4-5H3/b8-7-
InChIKeyNBIXFUJAYCSMPX-FPLPWBNLSA-N
MW337.51 g/mol
LogP2.19
Rot. Bonds12

About N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine

N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine (PubChem CID 143046244) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine
PubChem CID143046244
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC NameN-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine
SMILESC=C(/C=C\C(=C)N1CCN(CCN(C)CCC)CC1)OCCOC
InChIInChI=1S/C19H35N3O2/c1-6-9-20(4)10-11-21-12-14-22(15-13-21)18(2)7-8-19(3)24-17-16-23-5/h7-8H,2-3,6,9-17H2,1,4-5H3/b8-7-
InChIKeyNBIXFUJAYCSMPX-FPLPWBNLSA-N
XLogP2.19
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 162580850
2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine
CID 162582991
1-[6-(2-Methoxyethoxy)-5-methylhexa-2,4-dien-2-yl]-4-methylpiperazine
CID 123392633
N,N,N'-trimethyl-N'-[(3Z)-5-(2-propan-2-yloxyethoxy)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 142099600
N'-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099639
1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2,4-dimethylpiperazine;prop-1-ene
CID 142106516
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2,4-dimethylpiperazine;prop-1-ene
CID 142106542
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142128693
ethane;N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine;methoxymethane
CID 143046247
1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-2,4-dimethylpiperazine
CID 142106517
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-2,4-dimethylpiperazine
CID 142106543

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine (CID 143046244) is N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine is C=C(/C=C\C(=C)N1CCN(CCN(C)CCC)CC1)OCCOC.
What is the InChIKey of N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine?
The InChIKey is NBIXFUJAYCSMPX-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-6-9-20(4)10-11-21-12-14-22(15-13-21)18(2)7-8-19(3)24-17-16-23-5/h7-8H,2-3,6,9-17H2,1,4-5H3/b8-7-.
What are the key properties of N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine?
N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 2.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 143046244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).