1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one

C20H23N5O5 — CID 11304514

IUPAC1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O5/c26-20-8-4-10-23(20)11-5-9-21-16-12-17(22-14-15-6-2-1-3-7-15)19(25(29)30)13-18(16)24(27)28/h1-3,6-7,12-13,21-22H,4-5,8-11,14H2
InChIKeyITSDFRZFXSHKBW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.54
Rot. Bonds10

About 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one

1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one (PubChem CID 11304514) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
PubChem CID11304514
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O5/c26-20-8-4-10-23(20)11-5-9-21-16-12-17(22-14-15-6-2-1-3-7-15)19(25(29)30)13-18(16)24(27)28/h1-3,6-7,12-13,21-22H,4-5,8-11,14H2
InChIKeyITSDFRZFXSHKBW-UHFFFAOYSA-N
XLogP3.54
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
1-[3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117084974
1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 112840708
3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 70114833
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883
2-(2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 25162858
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
CID 24789201
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one (CID 11304514) is 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one?
The InChIKey is ITSDFRZFXSHKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c26-20-8-4-10-23(20)11-5-9-21-16-12-17(22-14-15-6-2-1-3-7-15)19(25(29)30)13-18(16)24(27)28/h1-3,6-7,12-13,21-22H,4-5,8-11,14H2.
What are the key properties of 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one?
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one has a molecular weight of 413.43 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 11304514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).