9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide

C18H25N3O3 — CID 120985593

IUPAC9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C18H25N3O3/c1-20(11-14-5-2-3-8-16(14)21(23)24)18(22)15-9-12-6-4-7-13(10-15)17(12)19/h2-3,5,8,12-13,15,17H,4,6-7,9-11,19H2,1H3
InChIKeyHUCIYXYKKQVTIR-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.71
Rot. Bonds4

About 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120985593) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120985593
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C18H25N3O3/c1-20(11-14-5-2-3-8-16(14)21(23)24)18(22)15-9-12-6-4-7-13(10-15)17(12)19/h2-3,5,8,12-13,15,17H,4,6-7,9-11,19H2,1H3
InChIKeyHUCIYXYKKQVTIR-UHFFFAOYSA-N
XLogP2.71
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.71
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'}

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Related Compounds

3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119723153
9-amino-N-methyl-N-(naphthalen-1-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120985296
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376999
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787403
9-amino-N-[(3-bromophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide
CID 120985389
9-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120983706
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
9-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983469
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
2-(1-aminocyclobutyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 75424637
9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120993785

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120985593) is 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)C1CC2CCCC(C1)C2N.
What is the InChIKey of 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is HUCIYXYKKQVTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-20(11-14-5-2-3-8-16(14)21(23)24)18(22)15-9-12-6-4-7-13(10-15)17(12)19/h2-3,5,8,12-13,15,17H,4,6-7,9-11,19H2,1H3.
What are the key properties of 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120985593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).