ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine

C21H36N2 — CID 156729627

IUPACethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine
SMILESCC.CC.CC#Cc1ccc(CN2CCN(CCC)CC2)cc1
InChIInChI=1S/C17H24N2.2C2H6/c1-3-5-16-6-8-17(9-7-16)15-19-13-11-18(10-4-2)12-14-19;2*1-2/h6-9H,4,10-15H2,1-2H3;2*1-2H3
InChIKeyCCGXILSYQUGVMK-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.64
Rot. Bonds4

About ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine

ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine (PubChem CID 156729627) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine.

Molecular Properties

Compound Nameethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine
PubChem CID156729627
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Nameethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine
SMILESCC.CC.CC#Cc1ccc(CN2CCN(CCC)CC2)cc1
InChIInChI=1S/C17H24N2.2C2H6/c1-3-5-16-6-8-17(9-7-16)15-19-13-11-18(10-4-2)12-14-19;2*1-2/h6-9H,4,10-15H2,1-2H3;2*1-2H3
InChIKeyCCGXILSYQUGVMK-UHFFFAOYSA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine 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-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-(2-chloroethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 63386568
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
N-[[4-[(4-propylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62423801
1-benzyl-4-butylpiperazine;ethane
CID 90954358
1-[2-(4-chlorophenyl)ethyl]-4-propylpiperazine
CID 70460835
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
5-[(4-propylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103997998
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
ethane;1-(4-ethylphenyl)-4-propylpiperazine
CID 170586742

Frequently Asked Questions

What is the IUPAC name of ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine?
The IUPAC name of ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine (CID 156729627) is ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine.
What is the SMILES notation for ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine?
The canonical SMILES for ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine is CC.CC.CC#Cc1ccc(CN2CCN(CCC)CC2)cc1.
What is the InChIKey of ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine?
The InChIKey is CCGXILSYQUGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.2C2H6/c1-3-5-16-6-8-17(9-7-16)15-19-13-11-18(10-4-2)12-14-19;2*1-2/h6-9H,4,10-15H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine?
ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine has a molecular weight of 316.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propyl-4-[(4-prop-1-ynylphenyl)methyl]piperazine is sourced from PubChem (CID 156729627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).