[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone

C23H28N4O3 — CID 133439744

IUPAC[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCc2ccccc2N2CCCCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C23H28N4O3/c28-23(26-14-6-7-15-26)20-16-19(10-11-22(20)27(29)30)24-17-18-8-2-3-9-21(18)25-12-4-1-5-13-25/h2-3,8-11,16,24H,1,4-7,12-15,17H2
InChIKeyFREBWHTWNVIGDO-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.43
Rot. Bonds6

About [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone

[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133439744) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID133439744
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCc2ccccc2N2CCCCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C23H28N4O3/c28-23(26-14-6-7-15-26)20-16-19(10-11-22(20)27(29)30)24-17-18-8-2-3-9-21(18)25-12-4-1-5-13-25/h2-3,8-11,16,24H,1,4-7,12-15,17H2
InChIKeyFREBWHTWNVIGDO-UHFFFAOYSA-N
XLogP4.43
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.43
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'}

Analyze [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone 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

[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883107
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 75390360

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone (CID 133439744) is [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NCc2ccccc2N2CCCCC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is FREBWHTWNVIGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-23(26-14-6-7-15-26)20-16-19(10-11-22(20)27(29)30)24-17-18-8-2-3-9-21(18)25-12-4-1-5-13-25/h2-3,8-11,16,24H,1,4-7,12-15,17H2.
What are the key properties of [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone?
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 408.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133439744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).