9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide

C26H23NO2 — CID 22891201

IUPAC9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide
SMILESC#CCNC(=O)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H23NO2/c1-2-19-27-25(28)26(18-10-13-20-11-4-3-5-12-20)21-14-6-8-16-23(21)29-24-17-9-7-15-22(24)26/h1,3-9,11-12,14-17H,10,13,18-19H2,(H,27,28)
InChIKeyTVODFVWNDFAALG-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.85
Rot. Bonds6

About 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide

9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide (PubChem CID 22891201) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide.

Molecular Properties

Compound Name9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide
PubChem CID22891201
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide
SMILESC#CCNC(=O)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H23NO2/c1-2-19-27-25(28)26(18-10-13-20-11-4-3-5-12-20)21-14-6-8-16-23(21)29-24-17-9-7-15-22(24)26/h1,3-9,11-12,14-17H,10,13,18-19H2,(H,27,28)
InChIKeyTVODFVWNDFAALG-UHFFFAOYSA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-9-(3-phenylpropyl)xanthene-9-carboxamide
CID 22891489
N-benzyl-9-(3-phenylpropyl)fluorene-9-carboxamide
CID 18409342
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid
CID 90150805
1-phenyl-N-prop-2-ynylcyclopentane-1-carboxamide
CID 3502892
(Z)-3-methyl-5-phenyl-N-prop-2-ynylpent-2-enamide
CID 75364637
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
4-phenyl-1-(prop-2-ynylamino)butan-2-one
CID 116589465
2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
CID 79272687
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
N-methyl-N-(2-phenylethyl)-2-(prop-2-ynylamino)acetamide
CID 79287307

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide?
The IUPAC name of 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide (CID 22891201) is 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide.
What is the SMILES notation for 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide?
The canonical SMILES for 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide is C#CCNC(=O)C1(CCCc2ccccc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide?
The InChIKey is TVODFVWNDFAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-2-19-27-25(28)26(18-10-13-20-11-4-3-5-12-20)21-14-6-8-16-23(21)29-24-17-9-7-15-22(24)26/h1,3-9,11-12,14-17H,10,13,18-19H2,(H,27,28).
What are the key properties of 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide?
9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenylpropyl)-N-prop-2-ynylxanthene-9-carboxamide is sourced from PubChem (CID 22891201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).