N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide

C21H42N6O5 — CID 91205652

IUPACN-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide
SMILESCNC(=O)CCCCCC(=O)NCCC(N=O)C(C)(C)NCCONC(C)(C)C(C)N=O
InChIInChI=1S/C21H42N6O5/c1-16(25-30)20(2,3)27-32-15-14-24-21(4,5)17(26-31)12-13-23-19(29)11-9-7-8-10-18(28)22-6/h16-17,24,27H,7-15H2,1-6H3,(H,22,28)(H,23,29)
InChIKeyKARGFJLPCLBAAK-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.15
Rot. Bonds19

About N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide

N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide (PubChem CID 91205652) has the molecular formula C21H42N6O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide.

Molecular Properties

Compound NameN-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide
PubChem CID91205652
Molecular FormulaC21H42N6O5
Molecular Weight458.60 g/mol
Exact Mass458.32
IUPAC NameN-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide
SMILESCNC(=O)CCCCCC(=O)NCCC(N=O)C(C)(C)NCCONC(C)(C)C(C)N=O
InChIInChI=1S/C21H42N6O5/c1-16(25-30)20(2,3)27-32-15-14-24-21(4,5)17(26-31)12-13-23-19(29)11-9-7-8-10-18(28)22-6/h16-17,24,27H,7-15H2,1-6H3,(H,22,28)(H,23,29)
InChIKeyKARGFJLPCLBAAK-UHFFFAOYSA-N
XLogP2.15
TPSA150.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
N-[3-[[3-[[3-[[3-(3-methylbutylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]butanamide;N-methyl-N'-[3-[[3-[[3-[[3-[[3-(3-methylbutylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]pentanediamide
CID 158652693
9-hydroxy-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]nonanamide
CID 155740636
N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide
CID 91578842
N,N'-dimethylheptanediamide
CID 15166696
5-hydroxy-N-[3-(methylamino)-3-oxopropyl]pentanamide
CID 79209725
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide?
The IUPAC name of N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide (CID 91205652) is N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide.
What is the SMILES notation for N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide?
The canonical SMILES for N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide is CNC(=O)CCCCCC(=O)NCCC(N=O)C(C)(C)NCCONC(C)(C)C(C)N=O.
What is the InChIKey of N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide?
The InChIKey is KARGFJLPCLBAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O5/c1-16(25-30)20(2,3)27-32-15-14-24-21(4,5)17(26-31)12-13-23-19(29)11-9-7-8-10-18(28)22-6/h16-17,24,27H,7-15H2,1-6H3,(H,22,28)(H,23,29).
What are the key properties of N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide?
N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide has a molecular weight of 458.60 g/mol, XLogP of 2.15, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[4-methyl-4-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]oxyethylamino]-3-nitrosopentyl]heptanediamide is sourced from PubChem (CID 91205652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).