2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide

C23H22N2O4 — CID 126822393

IUPAC2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide
SMILESN#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H22N2O4/c24-14-19(22(26)17-7-6-16(12-17)15-4-2-1-3-5-15)23(27)25-18-8-9-20-21(13-18)29-11-10-28-20/h1-5,8-9,13,16-17,19H,6-7,10-12H2,(H,25,27)/t16-,17-,19?/m1/s1
InChIKeyKYLMIIJTJLVDNS-QNZPCDNOSA-N
MW390.44 g/mol
LogP3.69
Rot. Bonds5

About 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide

2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide (PubChem CID 126822393) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide
PubChem CID126822393
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide
SMILESN#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H22N2O4/c24-14-19(22(26)17-7-6-16(12-17)15-4-2-1-3-5-15)23(27)25-18-8-9-20-21(13-18)29-11-10-28-20/h1-5,8-9,13,16-17,19H,6-7,10-12H2,(H,25,27)/t16-,17-,19?/m1/s1
InChIKeyKYLMIIJTJLVDNS-QNZPCDNOSA-N
XLogP3.69
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98284952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide?
The IUPAC name of 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide (CID 126822393) is 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide.
What is the SMILES notation for 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide?
The canonical SMILES for 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide is N#CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide?
The InChIKey is KYLMIIJTJLVDNS-QNZPCDNOSA-N. The full InChI is InChI=1S/C23H22N2O4/c24-14-19(22(26)17-7-6-16(12-17)15-4-2-1-3-5-15)23(27)25-18-8-9-20-21(13-18)29-11-10-28-20/h1-5,8-9,13,16-17,19H,6-7,10-12H2,(H,25,27)/t16-,17-,19?/m1/s1.
What are the key properties of 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide?
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide has a molecular weight of 390.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide is sourced from PubChem (CID 126822393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).