N-heptan-2-yl-9H-xanthene-9-carboxamide

C21H25NO2 — CID 5051005

IUPACN-heptan-2-yl-9H-xanthene-9-carboxamide
SMILESCCCCCC(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H25NO2/c1-3-4-5-10-15(2)22-21(23)20-16-11-6-8-13-18(16)24-19-14-9-7-12-17(19)20/h6-9,11-15,20H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyYHMPQXDBWAFMDZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.01
Rot. Bonds6

About N-heptan-2-yl-9H-xanthene-9-carboxamide

N-heptan-2-yl-9H-xanthene-9-carboxamide (PubChem CID 5051005) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-heptan-2-yl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-9H-xanthene-9-carboxamide
PubChem CID5051005
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-heptan-2-yl-9H-xanthene-9-carboxamide
SMILESCCCCCC(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H25NO2/c1-3-4-5-10-15(2)22-21(23)20-16-11-6-8-13-18(16)24-19-14-9-7-12-17(19)20/h6-9,11-15,20H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyYHMPQXDBWAFMDZ-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-9H-xanthene-9-carboxamide?
The IUPAC name of N-heptan-2-yl-9H-xanthene-9-carboxamide (CID 5051005) is N-heptan-2-yl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-heptan-2-yl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-heptan-2-yl-9H-xanthene-9-carboxamide is CCCCCC(C)NC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-heptan-2-yl-9H-xanthene-9-carboxamide?
The InChIKey is YHMPQXDBWAFMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-5-10-15(2)22-21(23)20-16-11-6-8-13-18(16)24-19-14-9-7-12-17(19)20/h6-9,11-15,20H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of N-heptan-2-yl-9H-xanthene-9-carboxamide?
N-heptan-2-yl-9H-xanthene-9-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 5051005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).