4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide

C21H20N4O5 — CID 127044329

IUPAC4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-14-13-23(20(26)19-12-15-6-2-5-9-18(15)30-19)10-11-24(14)21(27)22-16-7-3-4-8-17(16)25(28)29/h2-9,12,14H,10-11,13H2,1H3,(H,22,27)
InChIKeyIAKDNUGZTVECLW-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.72
Rot. Bonds3

About 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide

4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide (PubChem CID 127044329) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide
PubChem CID127044329
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-14-13-23(20(26)19-12-15-6-2-5-9-18(15)30-19)10-11-24(14)21(27)22-16-7-3-4-8-17(16)25(28)29/h2-9,12,14H,10-11,13H2,1H3,(H,22,27)
InChIKeyIAKDNUGZTVECLW-UHFFFAOYSA-N
XLogP3.72
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
CID 32884514
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
1-benzofuran-2-yl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683163
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 43914501
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide
CID 155561415
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide (CID 127044329) is 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide is CC1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is IAKDNUGZTVECLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-14-13-23(20(26)19-12-15-6-2-5-9-18(15)30-19)10-11-24(14)21(27)22-16-7-3-4-8-17(16)25(28)29/h2-9,12,14H,10-11,13H2,1H3,(H,22,27).
What are the key properties of 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide?
4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 127044329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).