2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal

C19H33N5O4 — CID 174320334

IUPAC2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal
SMILESCCC(CC)(CNC(C)(C)C=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H33N5O4/c1-7-19(8-2,12-21-17(3,4)14-25)13-22-18(5,6)15(26)11-23-10-9-20-16(23)24(27)28/h9-10,14,21-22H,7-8,11-13H2,1-6H3
InChIKeyWMACBSWPNUYPQW-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.10
Rot. Bonds13

About 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal

2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal (PubChem CID 174320334) has the molecular formula C19H33N5O4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal.

Molecular Properties

Compound Name2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal
PubChem CID174320334
Molecular FormulaC19H33N5O4
Molecular Weight395.50 g/mol
Exact Mass395.25
IUPAC Name2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal
SMILESCCC(CC)(CNC(C)(C)C=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H33N5O4/c1-7-19(8-2,12-21-17(3,4)14-25)13-22-18(5,6)15(26)11-23-10-9-20-16(23)24(27)28/h9-10,14,21-22H,7-8,11-13H2,1-6H3
InChIKeyWMACBSWPNUYPQW-UHFFFAOYSA-N
XLogP2.10
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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-[[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
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-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
1-ethyl-2-nitroimidazole
CID 19802537
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
3-methyl-3-[2-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]ethoxyamino]-2-oxobutanal
CID 22073764
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
2-nitro-1-(2,2,3,3-tetrafluoropentyl)imidazole
CID 89204498
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal?
The IUPAC name of 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal (CID 174320334) is 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal.
What is the SMILES notation for 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal?
The canonical SMILES for 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal is CCC(CC)(CNC(C)(C)C=O)CNC(C)(C)C(=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal?
The InChIKey is WMACBSWPNUYPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4/c1-7-19(8-2,12-21-17(3,4)14-25)13-22-18(5,6)15(26)11-23-10-9-20-16(23)24(27)28/h9-10,14,21-22H,7-8,11-13H2,1-6H3.
What are the key properties of 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal?
2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal has a molecular weight of 395.50 g/mol, XLogP of 2.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-2-[[[2-methyl-4-(2-nitroimidazol-1-yl)-3-oxobutan-2-yl]amino]methyl]butyl]amino]-2-methylpropanal is sourced from PubChem (CID 174320334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).