N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide

C18H23N5O6 — CID 3758637

IUPACN-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(C)=NNC(=O)C(=O)N1CCCCC1
InChIInChI=1S/C18H23N5O6/c1-12(20-21-17(25)18(26)22-8-4-3-5-9-22)10-16(24)19-14-11-13(23(27)28)6-7-15(14)29-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyBQNUPYPBWOGXGM-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.44
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide

N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide (PubChem CID 3758637) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
PubChem CID3758637
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(C)=NNC(=O)C(=O)N1CCCCC1
InChIInChI=1S/C18H23N5O6/c1-12(20-21-17(25)18(26)22-8-4-3-5-9-22)10-16(24)19-14-11-13(23(27)28)6-7-15(14)29-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyBQNUPYPBWOGXGM-UHFFFAOYSA-N
XLogP1.44
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)-2-oxoacetamide
CID 108522934
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
N-(2-methoxy-5-nitrophenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108532358
N-(2-methoxy-5-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 4818734
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
2-(cyclooctylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9265449
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide (CID 3758637) is N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(C)=NNC(=O)C(=O)N1CCCCC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide?
The InChIKey is BQNUPYPBWOGXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-12(20-21-17(25)18(26)22-8-4-3-5-9-22)10-16(24)19-14-11-13(23(27)28)6-7-15(14)29-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide?
N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide has a molecular weight of 405.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide is sourced from PubChem (CID 3758637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).