3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide

C16H26N4O4+2 — CID 5159522

IUPAC3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C16H24N4O4/c1-3-18-8-10-19(11-9-18)7-6-16(21)17-14-12-13(20(22)23)4-5-15(14)24-2/h4-5,12H,3,6-11H2,1-2H3,(H,17,21)/p+2
InChIKeyLTOKIWVEJXTXCR-UHFFFAOYSA-P
MW338.41 g/mol
LogP-1.26
Rot. Bonds7

About 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide

3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 5159522) has the molecular formula C16H26N4O4+2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID5159522
Molecular FormulaC16H26N4O4+2
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C16H24N4O4/c1-3-18-8-10-19(11-9-18)7-6-16(21)17-14-12-13(20(22)23)4-5-15(14)24-2/h4-5,12H,3,6-11H2,1-2H3,(H,17,21)/p+2
InChIKeyLTOKIWVEJXTXCR-UHFFFAOYSA-P
XLogP-1.26
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 3341998
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
4-(butanoylamino)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2162625

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 5159522) is 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide is CC[NH+]1CC[NH+](CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1.
What is the InChIKey of 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is LTOKIWVEJXTXCR-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H24N4O4/c1-3-18-8-10-19(11-9-18)7-6-16(21)17-14-12-13(20(22)23)4-5-15(14)24-2/h4-5,12H,3,6-11H2,1-2H3,(H,17,21)/p+2.
What are the key properties of 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide?
3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 338.41 g/mol, XLogP of -1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 5159522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).