N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide

C24H26N3O4+ — CID 9022254

IUPACN-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C24H25N3O4/c1-2-17-7-3-5-9-20(17)25-22(28)16-26-11-13-27(14-12-26)23(29)19-15-18-8-4-6-10-21(18)31-24(19)30/h3-10,15H,2,11-14,16H2,1H3,(H,25,28)/p+1
InChIKeyDFVIWWBADCWBDS-UHFFFAOYSA-O
MW420.49 g/mol
LogP1.33
Rot. Bonds5

About N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9022254) has the molecular formula C24H26N3O4+ and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9022254
Molecular FormulaC24H26N3O4+
Molecular Weight420.49 g/mol
Exact Mass420.19
IUPAC NameN-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C24H25N3O4/c1-2-17-7-3-5-9-20(17)25-22(28)16-26-11-13-27(14-12-26)23(29)19-15-18-8-4-6-10-21(18)31-24(19)30/h3-10,15H,2,11-14,16H2,1H3,(H,25,28)/p+1
InChIKeyDFVIWWBADCWBDS-UHFFFAOYSA-O
XLogP1.33
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
N-(2-ethylphenyl)-2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7223515
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7346664
N-(2-ethylphenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9370219
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9370381
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide (CID 9022254) is N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is DFVIWWBADCWBDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O4/c1-2-17-7-3-5-9-20(17)25-22(28)16-26-11-13-27(14-12-26)23(29)19-15-18-8-4-6-10-21(18)31-24(19)30/h3-10,15H,2,11-14,16H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).