N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide

C22H22N4O5 — CID 46559682

IUPACN-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22N4O5/c1-15(27)23-17-2-7-20-16(12-22(28)31-21(20)13-17)14-24-8-10-25(11-9-24)18-3-5-19(6-4-18)26(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,23,27)
InChIKeySKOFMHKOUKFBIU-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.98
Rot. Bonds5

About N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide

N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide (PubChem CID 46559682) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
PubChem CID46559682
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22N4O5/c1-15(27)23-17-2-7-20-16(12-22(28)31-21(20)13-17)14-24-8-10-25(11-9-24)18-3-5-19(6-4-18)26(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,23,27)
InChIKeySKOFMHKOUKFBIU-UHFFFAOYSA-N
XLogP2.98
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide (CID 46559682) is N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is SKOFMHKOUKFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15(27)23-17-2-7-20-16(12-22(28)31-21(20)13-17)14-24-8-10-25(11-9-24)18-3-5-19(6-4-18)26(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,23,27).
What are the key properties of N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 46559682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).