1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol

C18H26N2O2 — CID 90905854

IUPAC1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol
SMILESC=CC(=C)OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O2/c1-3-16(2)22-15-18(21)14-20-11-9-19(10-12-20)13-17-7-5-4-6-8-17/h3-8,18,21H,1-2,9-15H2
InChIKeyGJLVNCBTPSPWAL-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.88
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol

1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol (PubChem CID 90905854) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol
PubChem CID90905854
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol
SMILESC=CC(=C)OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O2/c1-3-16(2)22-15-18(21)14-20-11-9-19(10-12-20)13-17-7-5-4-6-8-17/h3-8,18,21H,1-2,9-15H2
InChIKeyGJLVNCBTPSPWAL-UHFFFAOYSA-N
XLogP1.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol 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

1-(4-benzylpiperazin-1-yl)-3-bromopropan-2-ol
CID 112561170
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol (CID 90905854) is 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol is C=CC(=C)OCC(O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol?
The InChIKey is GJLVNCBTPSPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-16(2)22-15-18(21)14-20-11-9-19(10-12-20)13-17-7-5-4-6-8-17/h3-8,18,21H,1-2,9-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol has a molecular weight of 302.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-buta-1,3-dien-2-yloxypropan-2-ol is sourced from PubChem (CID 90905854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).