7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide

C24H27N3O3 — CID 141376588

IUPAC7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)27-13-11-26(12-14-27)19-10-9-17-15-20(23(29)30-21(17)16-19)22(28)25-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H,25,28)
InChIKeyJHLKGMZLVMDWLV-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.97
Rot. Bonds3

About 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide

7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide (PubChem CID 141376588) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide.

Molecular Properties

Compound Name7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
PubChem CID141376588
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)27-13-11-26(12-14-27)19-10-9-17-15-20(23(29)30-21(17)16-19)22(28)25-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H,25,28)
InChIKeyJHLKGMZLVMDWLV-UHFFFAOYSA-N
XLogP3.97
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
N-[4-(4-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 90595706
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315
N-[4-(3-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 121141467
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-hydroxy-6-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 156695952

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide?
The IUPAC name of 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide (CID 141376588) is 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide.
What is the SMILES notation for 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide?
The canonical SMILES for 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide is CC(C)(C)N1CCN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)CC1.
What is the InChIKey of 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide?
The InChIKey is JHLKGMZLVMDWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)27-13-11-26(12-14-27)19-10-9-17-15-20(23(29)30-21(17)16-19)22(28)25-18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3,(H,25,28).
What are the key properties of 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide?
7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide is sourced from PubChem (CID 141376588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).