(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

C17H23N3O3 — CID 119999434

IUPAC(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-12-4-5-14(11-16(12)20(22)23)17(21)19-9-6-13(7-10-19)15-3-2-8-18-15/h4-5,11,13,15,18H,2-3,6-10H2,1H3
InChIKeyFIJQNEMBRDUWJT-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.51
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 119999434) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID119999434
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-12-4-5-14(11-16(12)20(22)23)17(21)19-9-6-13(7-10-19)15-3-2-8-18-15/h4-5,11,13,15,18H,2-3,6-10H2,1H3
InChIKeyFIJQNEMBRDUWJT-UHFFFAOYSA-N
XLogP2.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102679572
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(4-methyl-3-nitrophenyl)methanone
CID 102680092
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(3,4-dichlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259023
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
(4-tert-butylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999802
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
(3,4-diethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999371
(3-fluoro-4-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999600
(5-methylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 114821961
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 119999434) is (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is Cc1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is FIJQNEMBRDUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-4-5-14(11-16(12)20(22)23)17(21)19-9-6-13(7-10-19)15-3-2-8-18-15/h4-5,11,13,15,18H,2-3,6-10H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 119999434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).