N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

C21H25N5O4 — CID 55739123

IUPACN-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCCNC(=O)NC(=O)C(c1ccccc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H25N5O4/c1-2-22-21(28)23-20(27)19(16-7-4-3-5-8-16)25-13-11-24(12-14-25)17-9-6-10-18(15-17)26(29)30/h3-10,15,19H,2,11-14H2,1H3,(H2,22,23,27,28)
InChIKeyBTKIFNHJKVTPOG-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.30
Rot. Bonds6

About N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 55739123) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID55739123
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCCNC(=O)NC(=O)C(c1ccccc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H25N5O4/c1-2-22-21(28)23-20(27)19(16-7-4-3-5-8-16)25-13-11-24(12-14-25)17-9-6-10-18(15-17)26(29)30/h3-10,15,19H,2,11-14H2,1H3,(H2,22,23,27,28)
InChIKeyBTKIFNHJKVTPOG-UHFFFAOYSA-N
XLogP2.30
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 26551632
N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842863
ethyl 4-[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 8543837
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 55432084
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 46614575
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
(2S)-N-(ethylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 9130513
(2S)-N-(ethylcarbamoyl)-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30152167
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 55543892

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (CID 55739123) is N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is CCNC(=O)NC(=O)C(c1ccccc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is BTKIFNHJKVTPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-22-21(28)23-20(27)19(16-7-4-3-5-8-16)25-13-11-24(12-14-25)17-9-6-10-18(15-17)26(29)30/h3-10,15,19H,2,11-14H2,1H3,(H2,22,23,27,28).
What are the key properties of N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 411.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 55739123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).