methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

C18H25N3O6 — CID 45136765

IUPACmethyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)N1CCCCCC1
InChIInChI=1S/C18H25N3O6/c1-26-16-11-13(21(24)25)7-8-14(16)19-18(23)15(12-17(22)27-2)20-9-5-3-4-6-10-20/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,19,23)
InChIKeyYUGFLYLHHYYOCR-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.35
Rot. Bonds7

About methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate

methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (PubChem CID 45136765) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
PubChem CID45136765
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Namemethyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)N1CCCCCC1
InChIInChI=1S/C18H25N3O6/c1-26-16-11-13(21(24)25)7-8-14(16)19-18(23)15(12-17(22)27-2)20-9-5-3-4-6-10-20/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,19,23)
InChIKeyYUGFLYLHHYYOCR-UHFFFAOYSA-N
XLogP2.35
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(4-amino-2-methoxyphenyl)-2-piperidin-1-ylbutanamide
CID 82224747
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877217
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate (CID 45136765) is methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is COC(=O)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)N1CCCCCC1.
What is the InChIKey of methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
The InChIKey is YUGFLYLHHYYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-26-16-11-13(21(24)25)7-8-14(16)19-18(23)15(12-17(22)27-2)20-9-5-3-4-6-10-20/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate?
methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate has a molecular weight of 379.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 45136765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).