[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol

C18H27N5O5 — CID 133315551

IUPAC[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O5/c1-13-14(12-24)10-16(22(25)26)18(17(13)23(27)28)21-8-6-20(7-9-21)15-4-3-5-19(2)11-15/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyFFJJSTPDHWOIGX-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.52
Rot. Bonds5

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

[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol (PubChem CID 133315551) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
PubChem CID133315551
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O5/c1-13-14(12-24)10-16(22(25)26)18(17(13)23(27)28)21-8-6-20(7-9-21)15-4-3-5-19(2)11-15/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyFFJJSTPDHWOIGX-UHFFFAOYSA-N
XLogP1.52
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
CID 133315610
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol (CID 133315551) is [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCN(C3CCCN(C)C3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol?
The InChIKey is FFJJSTPDHWOIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-13-14(12-24)10-16(22(25)26)18(17(13)23(27)28)21-8-6-20(7-9-21)15-4-3-5-19(2)11-15/h10,15,24H,3-9,11-12H2,1-2H3.
What are the key properties of [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol?
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol has a molecular weight of 393.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133315551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).