(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine

C13H23N3O — CID 145324568

IUPAC(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(=C\C(=C/C)CN1CCNCC1)OC
InChIInChI=1S/C13H23N3O/c1-4-12(9-13(17-3)11(2)14)10-16-7-5-15-6-8-16/h4,9,15H,2,5-8,10,14H2,1,3H3/b12-4+,13-9+
InChIKeyZSNYFPPGUBQCMR-VJWGLOJXSA-N
MW237.35 g/mol
LogP0.84
Rot. Bonds5

About (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine

(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine (PubChem CID 145324568) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine
PubChem CID145324568
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(=C\C(=C/C)CN1CCNCC1)OC
InChIInChI=1S/C13H23N3O/c1-4-12(9-13(17-3)11(2)14)10-16-7-5-15-6-8-16/h4,9,15H,2,5-8,10,14H2,1,3H3/b12-4+,13-9+
InChIKeyZSNYFPPGUBQCMR-VJWGLOJXSA-N
XLogP0.84
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.84
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'}

Analyze (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-amine
CID 70886851
1-[(E,2E)-2-ethylidene-4-methoxypent-3-enyl]piperazine
CID 129231954
2-[(2E)-2-(3-methoxy-3-methylbutan-2-ylidene)-3-methylidenepiperazin-1-yl]-N,N-dimethylethanamine
CID 134407543
1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
CID 142202931
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)piperazine
CID 142202945
1-(6-Methoxy-4-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 143188882
1-[(2E,4E)-3-propan-2-yloxyhepta-2,4-dien-4-yl]piperazine
CID 143281075
ethane;(4E)-3-N-[[(4Z,5E)-4-ethylidene-5-propylidene-1H-pyrrol-2-yl]methyl]-4-methoxy-1-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]hexa-2,4-diene-1,3-diamine
CID 143282156
(2E)-2-[(2-ethenyl-5-methylidene-4H-1,4-oxazin-3-yl)methylidene]-N-methylbutan-1-amine
CID 143345893
1-[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxybuta-2,3-dien-2-yl]piperazine
CID 144345962
ethane;(3E)-2-methylidene-3-(2-methylprop-2-enylidene)morpholine;molecular hydrogen
CID 144461274
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N,4-N-dimethylcyclohexa-1,3-diene-1,4-diamine
CID 144692979

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine (CID 145324568) is (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine is C=C(N)/C(=C\C(=C/C)CN1CCNCC1)OC.
What is the InChIKey of (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine?
The InChIKey is ZSNYFPPGUBQCMR-VJWGLOJXSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-12(9-13(17-3)11(2)14)10-16-7-5-15-6-8-16/h4,9,15H,2,5-8,10,14H2,1,3H3/b12-4+,13-9+.
What are the key properties of (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine?
(3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine has a molecular weight of 237.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methoxy-5-(piperazin-1-ylmethyl)hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 145324568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).