[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

C18H25N3O4 — CID 78777281

IUPAC[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H25N3O4/c1-13-9-14(2)12-20(11-13)16-4-3-15(10-17(16)21(23)24)18(22)19-5-7-25-8-6-19/h3-4,10,13-14H,5-9,11-12H2,1-2H3
InChIKeyHNFLSXFTJHTROX-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.55
Rot. Bonds3

About [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 78777281) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID78777281
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H25N3O4/c1-13-9-14(2)12-20(11-13)16-4-3-15(10-17(16)21(23)24)18(22)19-5-7-25-8-6-19/h3-4,10,13-14H,5-9,11-12H2,1-2H3
InChIKeyHNFLSXFTJHTROX-UHFFFAOYSA-N
XLogP2.55
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.55
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

[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
CID 133448975
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133379436

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (CID 78777281) is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is CC1CC(C)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is HNFLSXFTJHTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-9-14(2)12-20(11-13)16-4-3-15(10-17(16)21(23)24)18(22)19-5-7-25-8-6-19/h3-4,10,13-14H,5-9,11-12H2,1-2H3.
What are the key properties of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 78777281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).