N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine

C17H31N7O4 — CID 85134794

IUPACN-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCCCNC(C)(C)C(CCc1cnc([N+](=O)[O-])[nH]1)=NO
InChIInChI=1S/C17H31N7O4/c1-12(22-25)16(2,3)19-9-6-10-20-17(4,5)14(23-26)8-7-13-11-18-15(21-13)24(27)28/h11,19-20,25-26H,6-10H2,1-5H3,(H,18,21)
InChIKeyJADHSIJCNJRYRK-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.06
Rot. Bonds12

About N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine

N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine (PubChem CID 85134794) has the molecular formula C17H31N7O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine
PubChem CID85134794
Molecular FormulaC17H31N7O4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC NameN-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCCCNC(C)(C)C(CCc1cnc([N+](=O)[O-])[nH]1)=NO
InChIInChI=1S/C17H31N7O4/c1-12(22-25)16(2,3)19-9-6-10-20-17(4,5)14(23-26)8-7-13-11-18-15(21-13)24(27)28/h11,19-20,25-26H,6-10H2,1-5H3,(H,18,21)
InChIKeyJADHSIJCNJRYRK-UHFFFAOYSA-N
XLogP2.06
TPSA161.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine with MolForge

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Related Compounds

N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 151870580
N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 87813131
2-(2-nitro-1H-imidazol-5-yl)ethanol
CID 54077026
N-[3-[[2-ethyl-2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 85141610
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol
CID 10458080
1-[(2-methylpropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-5-yl)propan-2-ol
CID 139710416
2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide
CID 54438941
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008
2,5-dinitro-1H-imidazole;N-methylmethanamine
CID 175484751
N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide
CID 54183677

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine?
The IUPAC name of N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine (CID 85134794) is N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine?
The canonical SMILES for N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine is CC(=NO)C(C)(C)NCCCNC(C)(C)C(CCc1cnc([N+](=O)[O-])[nH]1)=NO.
What is the InChIKey of N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine?
The InChIKey is JADHSIJCNJRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O4/c1-12(22-25)16(2,3)19-9-6-10-20-17(4,5)14(23-26)8-7-13-11-18-15(21-13)24(27)28/h11,19-20,25-26H,6-10H2,1-5H3,(H,18,21).
What are the key properties of N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine?
N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine has a molecular weight of 397.48 g/mol, XLogP of 2.06, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propylamino]-2-methyl-5-(2-nitro-1H-imidazol-5-yl)pentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 85134794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).