2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one

C23H30N4O3 — CID 21193870

IUPAC2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCNCC(C)(C(=O)N1CCCC1)c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H30N4O3/c1-23(17-24-2,22(28)26-13-7-8-14-26)19-11-12-20(21(15-19)27(29)30)25(3)16-18-9-5-4-6-10-18/h4-6,9-12,15,24H,7-8,13-14,16-17H2,1-3H3
InChIKeyBRZDUKNDSRAFQF-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.33
Rot. Bonds8

About 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one

2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 21193870) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID21193870
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCNCC(C)(C(=O)N1CCCC1)c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H30N4O3/c1-23(17-24-2,22(28)26-13-7-8-14-26)19-11-12-20(21(15-19)27(29)30)25(3)16-18-9-5-4-6-10-18/h4-6,9-12,15,24H,7-8,13-14,16-17H2,1-3H3
InChIKeyBRZDUKNDSRAFQF-UHFFFAOYSA-N
XLogP3.33
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.33
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-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
CID 18188189
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
CID 133462537
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one (CID 21193870) is 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one is CNCC(C)(C(=O)N1CCCC1)c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BRZDUKNDSRAFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(17-24-2,22(28)26-13-7-8-14-26)19-11-12-20(21(15-19)27(29)30)25(3)16-18-9-5-4-6-10-18/h4-6,9-12,15,24H,7-8,13-14,16-17H2,1-3H3.
What are the key properties of 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one?
2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 410.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 21193870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).