(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone

C17H23N3O4 — CID 71977422

IUPAC(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H23N3O4/c1-13-2-3-15(20(22)23)10-16(13)17(21)19-7-5-18(6-8-19)11-14-4-9-24-12-14/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyPHBMHDZUMKOTBJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.70
Rot. Bonds4

About (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone

(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 71977422) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID71977422
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H23N3O4/c1-13-2-3-15(20(22)23)10-16(13)17(21)19-7-5-18(6-8-19)11-14-4-9-24-12-14/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyPHBMHDZUMKOTBJ-UHFFFAOYSA-N
XLogP1.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120647602
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97322617
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone (CID 71977422) is (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC2CCOC2)CC1.
What is the InChIKey of (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PHBMHDZUMKOTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13-2-3-15(20(22)23)10-16(13)17(21)19-7-5-18(6-8-19)11-14-4-9-24-12-14/h2-3,10,14H,4-9,11-12H2,1H3.
What are the key properties of (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone?
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 333.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71977422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).