1-[(4-pent-4-ynoxyphenyl)methyl]piperazine

C16H22N2O — CID 175666917

IUPAC1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
SMILESC#CCCCOc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-13-19-16-7-5-15(6-8-16)14-18-11-9-17-10-12-18/h1,5-8,17H,3-4,9-14H2
InChIKeyMXUYTYKCOLVVND-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.88
Rot. Bonds6

About 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine

1-[(4-pent-4-ynoxyphenyl)methyl]piperazine (PubChem CID 175666917) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
PubChem CID175666917
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
SMILESC#CCCCOc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-13-19-16-7-5-15(6-8-16)14-18-11-9-17-10-12-18/h1,5-8,17H,3-4,9-14H2
InChIKeyMXUYTYKCOLVVND-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
1-[[4-[2-(4-chlorophenoxy)ethyl]-3-fluorophenyl]methyl]piperazine;dihydrochloride
CID 67327803
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
1-chloro-4-pent-4-ynoxybenzene
CID 15045663
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 100751045
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazine
CID 67327483
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine (CID 175666917) is 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine is C#CCCCOc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine?
The InChIKey is MXUYTYKCOLVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-4-13-19-16-7-5-15(6-8-16)14-18-11-9-17-10-12-18/h1,5-8,17H,3-4,9-14H2.
What are the key properties of 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine?
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine has a molecular weight of 258.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pent-4-ynoxyphenyl)methyl]piperazine is sourced from PubChem (CID 175666917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).