(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine

C21H37N3 — CID 161166306

IUPAC(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N(C)CCC(C)N1CCCC1)CCN1CCCC1
InChIInChI=1S/C21H37N3/c1-5-21(11-17-23-12-6-7-13-23)18-20(3)22(4)16-10-19(2)24-14-8-9-15-24/h5,18-19H,1,3,6-17H2,2,4H3/b21-18+
InChIKeyUQOVIFWAJHPYJA-DYTRJAOYSA-N
MW331.55 g/mol
LogP3.90
Rot. Bonds10

About (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine

(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine (PubChem CID 161166306) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine
PubChem CID161166306
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N(C)CCC(C)N1CCCC1)CCN1CCCC1
InChIInChI=1S/C21H37N3/c1-5-21(11-17-23-12-6-7-13-23)18-20(3)22(4)16-10-19(2)24-14-8-9-15-24/h5,18-19H,1,3,6-17H2,2,4H3/b21-18+
InChIKeyUQOVIFWAJHPYJA-DYTRJAOYSA-N
XLogP3.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-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

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine (CID 161166306) is (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N(C)CCC(C)N1CCCC1)CCN1CCCC1.
What is the InChIKey of (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine?
The InChIKey is UQOVIFWAJHPYJA-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-5-21(11-17-23-12-6-7-13-23)18-20(3)22(4)16-10-19(2)24-14-8-9-15-24/h5,18-19H,1,3,6-17H2,2,4H3/b21-18+.
What are the key properties of (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine?
(3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine has a molecular weight of 331.55 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-4-(2-pyrrolidin-1-ylethyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 161166306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).