N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide

C21H20ClN3O3 — CID 35355077

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H20ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-15(22)13-17(18)23-20(26)16-12-14-4-2-3-5-19(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyAECPXYSTYTUMEY-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.45
Rot. Bonds3

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 35355077) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID35355077
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C21H20ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-15(22)13-17(18)23-20(26)16-12-14-4-2-3-5-19(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3,(H,23,26)
InChIKeyAECPXYSTYTUMEY-UHFFFAOYSA-N
XLogP3.45
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.45
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

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
CID 11699253
N-(5-chloro-2-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 7922537
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765
N-(1-methyl-2,3-dihydroindol-5-yl)-2-oxochromene-3-carboxamide
CID 110744717
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 47014200
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide (CID 35355077) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is AECPXYSTYTUMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-15(22)13-17(18)23-20(26)16-12-14-4-2-3-5-19(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3,(H,23,26).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 35355077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).