N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide

C19H25N3O3 — CID 98471496

IUPACN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC2[C@H]3CCC[C@H]2CN(C2CC2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c1-12-4-2-7-16(18(12)22(24)25)19(23)20-17-13-5-3-6-14(17)11-21(10-13)15-8-9-15/h2,4,7,13-15,17H,3,5-6,8-11H2,1H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyDAGWOGRCGGTXJJ-KBPBESRZSA-N
MW343.43 g/mol
LogP2.90
Rot. Bonds4

About N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide

N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide (PubChem CID 98471496) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide
PubChem CID98471496
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC2[C@H]3CCC[C@H]2CN(C2CC2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c1-12-4-2-7-16(18(12)22(24)25)19(23)20-17-13-5-3-6-14(17)11-21(10-13)15-8-9-15/h2,4,7,13-15,17H,3,5-6,8-11H2,1H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyDAGWOGRCGGTXJJ-KBPBESRZSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.90
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

N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 95158874
N-(4-aminocyclohexyl)-3-methyl-2-nitrobenzamide
CID 62312779
3-[(3-methyl-2-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66033111
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
CID 98390989
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-methyl-2-nitrophenyl)methanone
CID 61234416
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide (CID 98471496) is N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC2[C@H]3CCC[C@H]2CN(C2CC2)C3)c1[N+](=O)[O-].
What is the InChIKey of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide?
The InChIKey is DAGWOGRCGGTXJJ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-4-2-7-16(18(12)22(24)25)19(23)20-17-13-5-3-6-14(17)11-21(10-13)15-8-9-15/h2,4,7,13-15,17H,3,5-6,8-11H2,1H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide?
N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 343.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 98471496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).