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

C20H37N7O4 — CID 85141610

IUPACN-[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
SMILESCCC(CC)(CNC(C)(C)C(C)=NO)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])=NO
InChIInChI=1S/C20H37N7O4/c1-8-20(9-2,13-22-18(4,5)15(3)24-28)14-23-19(6,7)16(25-29)12-26-11-10-21-17(26)27(30)31/h10-11,22-23,28-29H,8-9,12-14H2,1-7H3
InChIKeyQHEUHNFTPBEWAN-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.01
Rot. Bonds13

About 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

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 (PubChem CID 85141610) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID85141610
Molecular FormulaC20H37N7O4
Molecular Weight439.56 g/mol
Exact Mass439.29
IUPAC NameN-[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
SMILESCCC(CC)(CNC(C)(C)C(C)=NO)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])=NO
InChIInChI=1S/C20H37N7O4/c1-8-20(9-2,13-22-18(4,5)15(3)24-28)14-23-19(6,7)16(25-29)12-26-11-10-21-17(26)27(30)31/h10-11,22-23,28-29H,8-9,12-14H2,1-7H3
InChIKeyQHEUHNFTPBEWAN-UHFFFAOYSA-N
XLogP3.01
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
CID 22287773
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
2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal
CID 174320334
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
N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 87813131
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-ethyl-2-nitroimidazole
CID 19802537
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
2-nitro-1-(2,2,3,3-tetrafluoropentyl)imidazole
CID 89204498
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CNC(C)(C)C(C)=NO)CNC(C)(C)C(Cn1ccnc1[N+](=O)[O-])=NO.
What is the InChIKey of 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?
The InChIKey is QHEUHNFTPBEWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O4/c1-8-20(9-2,13-22-18(4,5)15(3)24-28)14-23-19(6,7)16(25-29)12-26-11-10-21-17(26)27(30)31/h10-11,22-23,28-29H,8-9,12-14H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85141610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).