(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone

C19H22N4O3 — CID 119562685

IUPAC(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O3/c1-20-15-9-11-22(12-10-15)19(24)14-7-8-17(18(13-14)23(25)26)21-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12H2,1H3
InChIKeyZZRBGTUGHNDDPC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.16
Rot. Bonds5

About (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone

(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119562685) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119562685
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O3/c1-20-15-9-11-22(12-10-15)19(24)14-7-8-17(18(13-14)23(25)26)21-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12H2,1H3
InChIKeyZZRBGTUGHNDDPC-UHFFFAOYSA-N
XLogP3.16
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023731

Frequently Asked Questions

What is the IUPAC name of (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone (CID 119562685) is (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is ZZRBGTUGHNDDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-20-15-9-11-22(12-10-15)19(24)14-7-8-17(18(13-14)23(25)26)21-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12H2,1H3.
What are the key properties of (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone?
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119562685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).