2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide

C19H25N3O3 — CID 119758128

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C19H25N3O3/c1-2-8-21(13-14-4-3-5-18(11-14)22(24)25)19(23)12-15-9-16-6-7-17(10-15)20-16/h2-5,11,15-17,20H,1,6-10,12-13H2
InChIKeyDIFGAJQMABVTQW-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.03
Rot. Bonds7

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 119758128) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
PubChem CID119758128
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C19H25N3O3/c1-2-8-21(13-14-4-3-5-18(11-14)22(24)25)19(23)12-15-9-16-6-7-17(10-15)20-16/h2-5,11,15-17,20H,1,6-10,12-13H2
InChIKeyDIFGAJQMABVTQW-UHFFFAOYSA-N
XLogP3.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 119308773
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 71934368
N-[(3-nitrophenyl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-N-prop-2-enylfuran-2-carboxamide
CID 86863451
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
N-methyl-N-[(3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 60944375
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide (CID 119758128) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is DIFGAJQMABVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-8-21(13-14-4-3-5-18(11-14)22(24)25)19(23)12-15-9-16-6-7-17(10-15)20-16/h2-5,11,15-17,20H,1,6-10,12-13H2.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 343.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 119758128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).