6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

C25H30N4O5 — CID 59178314

IUPAC6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc([N+](=O)[O-])c3)CC1)CO2
InChIInChI=1S/C25H30N4O5/c1-33-23-7-8-24-19(16-23)15-20(18-34-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(17-21)29(31)32/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,26,30)
InChIKeyJEWNYAVWNGEBIF-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.10
Rot. Bonds9

About 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (PubChem CID 59178314) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
PubChem CID59178314
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc([N+](=O)[O-])c3)CC1)CO2
InChIInChI=1S/C25H30N4O5/c1-33-23-7-8-24-19(16-23)15-20(18-34-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(17-21)29(31)32/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,26,30)
InChIKeyJEWNYAVWNGEBIF-UHFFFAOYSA-N
XLogP3.10
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
6-methoxy-N-(2-piperazin-1-ylethyl)-2H-chromene-3-carboxamide;hydrochloride
CID 119446270
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
CID 24889994
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
CID 24888803
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
N-[4-[4-(4-nitrosophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 89099753
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589131
N-[3-(4-methylpiperazin-1-yl)propyl]-2H-chromene-3-carboxamide
CID 22578449

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (CID 59178314) is 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is COc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc([N+](=O)[O-])c3)CC1)CO2.
What is the InChIKey of 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The InChIKey is JEWNYAVWNGEBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-33-23-7-8-24-19(16-23)15-20(18-34-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(17-21)29(31)32/h4-8,15-17H,2-3,9-14,18H2,1H3,(H,26,30).
What are the key properties of 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 59178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).