N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide

C30H36N6O8 — CID 11786804

IUPACN,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
SMILESO=C(CCCCC(=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C30H36N6O8/c37-27(31-25-5-3-17-33(29(25)39)19-21-9-13-23(14-10-21)35(41)42)7-1-2-8-28(38)32-26-6-4-18-34(30(26)40)20-22-11-15-24(16-12-22)36(43)44/h9-16,25-26H,1-8,17-20H2,(H,31,37)(H,32,38)
InChIKeyQJWMPMFTHVZQCO-UHFFFAOYSA-N
MW608.65 g/mol
LogP2.98
Rot. Bonds13

About N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide

N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide (PubChem CID 11786804) has the molecular formula C30H36N6O8 and a molecular weight of 608.65 g/mol. Its IUPAC name is N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
PubChem CID11786804
Molecular FormulaC30H36N6O8
Molecular Weight608.65 g/mol
Exact Mass608.26
IUPAC NameN,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
SMILESO=C(CCCCC(=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C30H36N6O8/c37-27(31-25-5-3-17-33(29(25)39)19-21-9-13-23(14-10-21)35(41)42)7-1-2-8-28(38)32-26-6-4-18-34(30(26)40)20-22-11-15-24(16-12-22)36(43)44/h9-16,25-26H,1-8,17-20H2,(H,31,37)(H,32,38)
InChIKeyQJWMPMFTHVZQCO-UHFFFAOYSA-N
XLogP2.98
TPSA185.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341
tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 11281209
2-(4-nitrophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413628
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
CID 56643326
1-(2-hydroxyethyl)-3-(4-nitroanilino)piperidin-2-one
CID 86816021
N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide;hydrochloride
CID 119792938
N-(1-benzyl-2-oxopiperidin-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 136518534
2-(3-amino-2-oxopiperidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 11449614
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 18392394
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The IUPAC name of N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide (CID 11786804) is N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The canonical SMILES for N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide is O=C(CCCCC(=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O)NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
The InChIKey is QJWMPMFTHVZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O8/c37-27(31-25-5-3-17-33(29(25)39)19-21-9-13-23(14-10-21)35(41)42)7-1-2-8-28(38)32-26-6-4-18-34(30(26)40)20-22-11-15-24(16-12-22)36(43)44/h9-16,25-26H,1-8,17-20H2,(H,31,37)(H,32,38).
What are the key properties of N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide?
N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide has a molecular weight of 608.65 g/mol, XLogP of 2.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide is sourced from PubChem (CID 11786804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).