(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

C23H29N5O3 — CID 86958345

IUPAC(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCN1CCCC(N2CCN(C(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C23H29N5O3/c1-25-11-5-8-20(17-25)26-12-14-27(15-13-26)23(29)18-9-10-21(22(16-18)28(30)31)24-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20,24H,5,8,11-15,17H2,1H3
InChIKeyOBODDDJQTHIDIP-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.19
Rot. Bonds5

About (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (PubChem CID 86958345) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
PubChem CID86958345
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCN1CCCC(N2CCN(C(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C23H29N5O3/c1-25-11-5-8-20(17-25)26-12-14-27(15-13-26)23(29)18-9-10-21(22(16-18)28(30)31)24-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20,24H,5,8,11-15,17H2,1H3
InChIKeyOBODDDJQTHIDIP-UHFFFAOYSA-N
XLogP3.19
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.19
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'}

Analyze (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 86958381
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 86958179
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-anilino-3-nitrobenzoic acid
CID 3824366
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501

Frequently Asked Questions

What is the IUPAC name of (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (CID 86958345) is (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is CN1CCCC(N2CCN(C(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)C1.
What is the InChIKey of (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is OBODDDJQTHIDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-25-11-5-8-20(17-25)26-12-14-27(15-13-26)23(29)18-9-10-21(22(16-18)28(30)31)24-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20,24H,5,8,11-15,17H2,1H3.
What are the key properties of (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86958345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).