N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide

C20H24N3O4+ — CID 21153594

IUPACN-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide
SMILESCc1oc2ccc3c(C)cc(=O)oc3c2c1NC(=O)C[N+]1(C)CCNCC1
InChIInChI=1S/C20H23N3O4/c1-12-10-17(25)27-20-14(12)4-5-15-18(20)19(13(2)26-15)22-16(24)11-23(3)8-6-21-7-9-23/h4-5,10,21H,6-9,11H2,1-3H3/p+1
InChIKeyKVHCNIXPESJYRG-UHFFFAOYSA-O
MW370.43 g/mol
LogP2.14
Rot. Bonds3

About N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide

N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide (PubChem CID 21153594) has the molecular formula C20H24N3O4+ and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide
PubChem CID21153594
Molecular FormulaC20H24N3O4+
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC NameN-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide
SMILESCc1oc2ccc3c(C)cc(=O)oc3c2c1NC(=O)C[N+]1(C)CCNCC1
InChIInChI=1S/C20H23N3O4/c1-12-10-17(25)27-20-14(12)4-5-15-18(20)19(13(2)26-15)22-16(24)11-23(3)8-6-21-7-9-23/h4-5,10,21H,6-9,11H2,1-3H3/p+1
InChIKeyKVHCNIXPESJYRG-UHFFFAOYSA-O
XLogP2.14
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide (CID 21153594) is N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide is Cc1oc2ccc3c(C)cc(=O)oc3c2c1NC(=O)C[N+]1(C)CCNCC1.
What is the InChIKey of N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is KVHCNIXPESJYRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4/c1-12-10-17(25)27-20-14(12)4-5-15-18(20)19(13(2)26-15)22-16(24)11-23(3)8-6-21-7-9-23/h4-5,10,21H,6-9,11H2,1-3H3/p+1.
What are the key properties of N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide?
N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(1-methylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 21153594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).