2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide

C23H29N3O5 — CID 58929081

IUPAC2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCC(C)(Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C23H29N3O5/c1-23(2,22(27)24-14-7-17-25-15-5-6-16-25)31-21-9-4-3-8-20(21)30-19-12-10-18(11-13-19)26(28)29/h3-4,8-13H,5-7,14-17H2,1-2H3,(H,24,27)
InChIKeyVMLPAEMKZRJPBU-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.15
Rot. Bonds10

About 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide

2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 58929081) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID58929081
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCC(C)(Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C23H29N3O5/c1-23(2,22(27)24-14-7-17-25-15-5-6-16-25)31-21-9-4-3-8-20(21)30-19-12-10-18(11-13-19)26(28)29/h3-4,8-13H,5-7,14-17H2,1-2H3,(H,24,27)
InChIKeyVMLPAEMKZRJPBU-UHFFFAOYSA-N
XLogP4.15
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-imidazol-1-ylpropyl)-2-methyl-2-[2-(4-nitrophenoxy)phenoxy]propanamide
CID 58929138
tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate
CID 58929127
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
CID 55660304
2-bromo-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 114327405
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
2,2-difluoro-N-[2-(methylamino)-2-oxoethyl]-2-[2-(4-nitrophenoxy)phenoxy]acetamide
CID 58929157
4-(4-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 11516334
2-amino-2-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide;dihydrochloride
CID 120594845
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 58929081) is 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide is CC(C)(Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCCC1.
What is the InChIKey of 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is VMLPAEMKZRJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,22(27)24-14-7-17-25-15-5-6-16-25)31-21-9-4-3-8-20(21)30-19-12-10-18(11-13-19)26(28)29/h3-4,8-13H,5-7,14-17H2,1-2H3,(H,24,27).
What are the key properties of 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 427.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 58929081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).