2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide

C19H29N4O3+ — CID 173464631

IUPAC2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(N2CC[N+]3(CC(=O)NC(C)C)CCC2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O3/c1-14(2)20-19(24)13-23-9-6-16(7-10-23)21(8-11-23)17-4-5-18(22(25)26)15(3)12-17/h4-5,12,14,16H,6-11,13H2,1-3H3/p+1
InChIKeyJCQRMMIANZEHTP-UHFFFAOYSA-O
MW361.47 g/mol
LogP2.23
Rot. Bonds5

About 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide

2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide (PubChem CID 173464631) has the molecular formula C19H29N4O3+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide
PubChem CID173464631
Molecular FormulaC19H29N4O3+
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Name2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(N2CC[N+]3(CC(=O)NC(C)C)CCC2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O3/c1-14(2)20-19(24)13-23-9-6-16(7-10-23)21(8-11-23)17-4-5-18(22(25)26)15(3)12-17/h4-5,12,14,16H,6-11,13H2,1-3H3/p+1
InChIKeyJCQRMMIANZEHTP-UHFFFAOYSA-O
XLogP2.23
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-(3-methyl-4-nitrophenyl)pyrrolidine
CID 133357701
4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine
CID 86801732
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
CID 40922070
2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine
CID 123798085
4-(3-methyl-4-nitrophenyl)-3-(2-methylpropyl)morpholine
CID 133428121
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
tert-butyl-dimethyl-[[(2R)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methoxy]silane
CID 59003386
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide (CID 173464631) is 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide is Cc1cc(N2CC[N+]3(CC(=O)NC(C)C)CCC2CC3)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide?
The InChIKey is JCQRMMIANZEHTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O3/c1-14(2)20-19(24)13-23-9-6-16(7-10-23)21(8-11-23)17-4-5-18(22(25)26)15(3)12-17/h4-5,12,14,16H,6-11,13H2,1-3H3/p+1.
What are the key properties of 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide?
2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide has a molecular weight of 361.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 173464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).