1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol

C18H22N4O3 — CID 75441823

IUPAC1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)CN2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C18H22N4O3/c23-18(16-4-1-5-17(11-16)22(24)25)14-21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h1-6,11-12,18,23H,7-10,13-14H2
InChIKeyDBZDDVPWXPIGEL-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.84
Rot. Bonds6

About 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol

1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol (PubChem CID 75441823) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
PubChem CID75441823
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)CN2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C18H22N4O3/c23-18(16-4-1-5-17(11-16)22(24)25)14-21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h1-6,11-12,18,23H,7-10,13-14H2
InChIKeyDBZDDVPWXPIGEL-UHFFFAOYSA-N
XLogP1.84
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 92764459
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 84747317
N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149211
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
CID 84591052
1-phenyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 111462476
(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 135836274
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol (CID 75441823) is 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol is O=[N+]([O-])c1cccc(C(O)CN2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol?
The InChIKey is DBZDDVPWXPIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-18(16-4-1-5-17(11-16)22(24)25)14-21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h1-6,11-12,18,23H,7-10,13-14H2.
What are the key properties of 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol?
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol has a molecular weight of 342.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 75441823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).