1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine

C21H37N3 — CID 142187221

IUPAC1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine
SMILESC=C(/C=C\C)/C=C(\C)N1CCN(CCCCN2CCCCC2)CC1
InChIInChI=1S/C21H37N3/c1-4-10-20(2)19-21(3)24-17-15-23(16-18-24)14-9-8-13-22-11-6-5-7-12-22/h4,10,19H,2,5-9,11-18H2,1,3H3/b10-4-,21-19+
InChIKeyCQVWBTJWLGQEMN-UYOCFIJVSA-N
MW331.55 g/mol
LogP3.91
Rot. Bonds8

About 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine

1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine (PubChem CID 142187221) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine.

Molecular Properties

Compound Name1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine
PubChem CID142187221
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine
SMILESC=C(/C=C\C)/C=C(\C)N1CCN(CCCCN2CCCCC2)CC1
InChIInChI=1S/C21H37N3/c1-4-10-20(2)19-21(3)24-17-15-23(16-18-24)14-9-8-13-22-11-6-5-7-12-22/h4,10,19H,2,5-9,11-18H2,1,3H3/b10-4-,21-19+
InChIKeyCQVWBTJWLGQEMN-UYOCFIJVSA-N
XLogP3.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine?
The IUPAC name of 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine (CID 142187221) is 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine.
What is the SMILES notation for 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine?
The canonical SMILES for 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine is C=C(/C=C\C)/C=C(\C)N1CCN(CCCCN2CCCCC2)CC1.
What is the InChIKey of 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine?
The InChIKey is CQVWBTJWLGQEMN-UYOCFIJVSA-N. The full InChI is InChI=1S/C21H37N3/c1-4-10-20(2)19-21(3)24-17-15-23(16-18-24)14-9-8-13-22-11-6-5-7-12-22/h4,10,19H,2,5-9,11-18H2,1,3H3/b10-4-,21-19+.
What are the key properties of 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine?
1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine has a molecular weight of 331.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine is sourced from PubChem (CID 142187221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).