(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone

C16H23N3O4 — CID 124888559

IUPAC(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
SMILESCO[C@@]1(C)CCCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C16H23N3O4/c1-11-9-12(14(17)13(10-11)19(21)22)15(20)18-7-4-5-16(2,23-3)6-8-18/h9-10H,4-8,17H2,1-3H3/t16-/m0/s1
InChIKeyNDJOXPRERHJJSG-INIZCTEOSA-N
MW321.38 g/mol
LogP2.52
Rot. Bonds3

About (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone

(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone (PubChem CID 124888559) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
PubChem CID124888559
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
SMILESCO[C@@]1(C)CCCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C16H23N3O4/c1-11-9-12(14(17)13(10-11)19(21)22)15(20)18-7-4-5-16(2,23-3)6-8-18/h9-10H,4-8,17H2,1-3H3/t16-/m0/s1
InChIKeyNDJOXPRERHJJSG-INIZCTEOSA-N
XLogP2.52
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 129398386
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone (CID 124888559) is (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The canonical SMILES for (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone is CO[C@@]1(C)CCCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The InChIKey is NDJOXPRERHJJSG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-9-12(14(17)13(10-11)19(21)22)15(20)18-7-4-5-16(2,23-3)6-8-18/h9-10H,4-8,17H2,1-3H3/t16-/m0/s1.
What are the key properties of (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 124888559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).