azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone

C17H18N4O3 — CID 95044302

IUPACazetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
SMILESC[C@@H](Nc1ccc(C(=O)N2CCC2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C17H18N4O3/c1-12(14-5-2-3-8-18-14)19-15-7-6-13(11-16(15)21(23)24)17(22)20-9-4-10-20/h2-3,5-8,11-12,19H,4,9-10H2,1H3/t12-/m1/s1
InChIKeyXZDAJQVNWAMHST-GFCCVEGCSA-N
MW326.36 g/mol
LogP3.01
Rot. Bonds5

About azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone

azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone (PubChem CID 95044302) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
PubChem CID95044302
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameazetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
SMILESC[C@@H](Nc1ccc(C(=O)N2CCC2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C17H18N4O3/c1-12(14-5-2-3-8-18-14)19-15-7-6-13(11-16(15)21(23)24)17(22)20-9-4-10-20/h2-3,5-8,11-12,19H,4,9-10H2,1H3/t12-/m1/s1
InChIKeyXZDAJQVNWAMHST-GFCCVEGCSA-N
XLogP3.01
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 120657898
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 119648833
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone (CID 95044302) is azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone is C[C@@H](Nc1ccc(C(=O)N2CCC2)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone?
The InChIKey is XZDAJQVNWAMHST-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12(14-5-2-3-8-18-14)19-15-7-6-13(11-16(15)21(23)24)17(22)20-9-4-10-20/h2-3,5-8,11-12,19H,4,9-10H2,1H3/t12-/m1/s1.
What are the key properties of azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone?
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone has a molecular weight of 326.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone is sourced from PubChem (CID 95044302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).