[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone

C20H30N4O3 — CID 119563649

IUPAC[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)18-5-4-16(11-19(18)24(26)27)20(25)22-8-6-17(21-3)7-9-22/h4-5,11,14-15,17,21H,6-10,12-13H2,1-3H3
InChIKeyZQPYVVXHECFQNC-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.90
Rot. Bonds4

About [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone

[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119563649) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119563649
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)18-5-4-16(11-19(18)24(26)27)20(25)22-8-6-17(21-3)7-9-22/h4-5,11,14-15,17,21H,6-10,12-13H2,1-3H3
InChIKeyZQPYVVXHECFQNC-UHFFFAOYSA-N
XLogP2.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
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]-morpholin-4-ylmethanone
CID 78777281
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone (CID 119563649) is [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is ZQPYVVXHECFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14-10-15(2)13-23(12-14)18-5-4-16(11-19(18)24(26)27)20(25)22-8-6-17(21-3)7-9-22/h4-5,11,14-15,17,21H,6-10,12-13H2,1-3H3.
What are the key properties of [4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone?
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 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]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119563649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).