N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide

C24H26ClN3O4 — CID 122164695

IUPACN-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc4ccc(OC)cc4oc3=O)cc2Cl)CC1
InChIInChI=1S/C24H26ClN3O4/c1-3-27-8-10-28(11-9-27)15-17-4-6-18(13-21(17)25)26-23(29)20-12-16-5-7-19(31-2)14-22(16)32-24(20)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29)
InChIKeyFNYQUCQXXWBYOW-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.84
Rot. Bonds6

About N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide

N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 122164695) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID122164695
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC NameN-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc4ccc(OC)cc4oc3=O)cc2Cl)CC1
InChIInChI=1S/C24H26ClN3O4/c1-3-27-8-10-28(11-9-27)15-17-4-6-18(13-21(17)25)26-23(29)20-12-16-5-7-19(31-2)14-22(16)32-24(20)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29)
InChIKeyFNYQUCQXXWBYOW-UHFFFAOYSA-N
XLogP3.84
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide (CID 122164695) is N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc4ccc(OC)cc4oc3=O)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is FNYQUCQXXWBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-3-27-8-10-28(11-9-27)15-17-4-6-18(13-21(17)25)26-23(29)20-12-16-5-7-19(31-2)14-22(16)32-24(20)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29).
What are the key properties of N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 455.94 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122164695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).