3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one

C20H35N5O4 — CID 22287773

IUPAC3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
SMILESCCC(CC)(CNC(C)(C)C(C)=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H35N5O4/c1-8-20(9-2,13-22-18(4,5)15(3)26)14-23-19(6,7)16(27)12-24-11-10-21-17(24)25(28)29/h10-11,22-23H,8-9,12-14H2,1-7H3
InChIKeyOWBGACUHEKLXDW-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.49
Rot. Bonds13

About 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one

3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one (PubChem CID 22287773) has the molecular formula C20H35N5O4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
PubChem CID22287773
Molecular FormulaC20H35N5O4
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
SMILESCCC(CC)(CNC(C)(C)C(C)=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C20H35N5O4/c1-8-20(9-2,13-22-18(4,5)15(3)26)14-23-19(6,7)16(27)12-24-11-10-21-17(24)25(28)29/h10-11,22-23H,8-9,12-14H2,1-7H3
InChIKeyOWBGACUHEKLXDW-UHFFFAOYSA-N
XLogP2.49
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one?
The IUPAC name of 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) is 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one.
What is the SMILES notation for 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one?
The canonical SMILES for 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one is CCC(CC)(CNC(C)(C)C(C)=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one?
The InChIKey is OWBGACUHEKLXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4/c1-8-20(9-2,13-22-18(4,5)15(3)26)14-23-19(6,7)16(27)12-24-11-10-21-17(24)25(28)29/h10-11,22-23H,8-9,12-14H2,1-7H3.
What are the key properties of 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one?
3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one is sourced from PubChem (CID 22287773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).