[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol

C16H20N4O5 — CID 133453671

IUPAC[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
SMILESC#CCCN1CCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N4O5/c1-3-4-5-17-6-8-18(9-7-17)16-14(19(22)23)10-13(11-21)12(2)15(16)20(24)25/h1,10,21H,4-9,11H2,2H3
InChIKeyURUJGHPLPUIZMI-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.45
Rot. Bonds6

About [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol

[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133453671) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133453671
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
SMILESC#CCCN1CCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N4O5/c1-3-4-5-17-6-8-18(9-7-17)16-14(19(22)23)10-13(11-21)12(2)15(16)20(24)25/h1,10,21H,4-9,11H2,2H3
InChIKeyURUJGHPLPUIZMI-UHFFFAOYSA-N
XLogP1.45
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
CID 133453624
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol (CID 133453671) is [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol is C#CCCN1CCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is URUJGHPLPUIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-3-4-5-17-6-8-18(9-7-17)16-14(19(22)23)10-13(11-21)12(2)15(16)20(24)25/h1,10,21H,4-9,11H2,2H3.
What are the key properties of [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol?
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 348.36 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133453671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).