[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C23H28N4O4 — CID 55883107

IUPAC[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H28N4O4/c1-24(17-18-6-2-3-7-21(18)25-12-14-31-15-13-25)19-8-9-22(27(29)30)20(16-19)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyISPQESLWWARCEJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.30
Rot. Bonds6

About [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 55883107) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID55883107
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H28N4O4/c1-24(17-18-6-2-3-7-21(18)25-12-14-31-15-13-25)19-8-9-22(27(29)30)20(16-19)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
InChIKeyISPQESLWWARCEJ-UHFFFAOYSA-N
XLogP3.30
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}

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Related Compounds

[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51120965
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133271715
N-(2,6-dimethylphenyl)-2-[N-methyl-4-nitro-3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 133334354
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023524
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
1-hydroxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907045
N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2-(piperidin-1-ylmethyl)benzamide
CID 46977871
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235

Frequently Asked Questions

What is the IUPAC name of [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 55883107) is [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is CN(Cc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ISPQESLWWARCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-24(17-18-6-2-3-7-21(18)25-12-14-31-15-13-25)19-8-9-22(27(29)30)20(16-19)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3.
What are the key properties of [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 424.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55883107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).