2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide

C22H25N3O3 — CID 10547747

IUPAC2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H25N3O3/c1-4-24-19(26)14-25(16-8-6-5-7-9-16)20-17-12-15(13-23)10-11-18(17)28-22(2,3)21(20)27/h5-12,20-21,27H,4,14H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyWFJVMQWEDBJEOJ-LEWJYISDSA-N
MW379.46 g/mol
LogP2.77
Rot. Bonds5

About 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide

2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide (PubChem CID 10547747) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide
PubChem CID10547747
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H25N3O3/c1-4-24-19(26)14-25(16-8-6-5-7-9-16)20-17-12-15(13-23)10-11-18(17)28-22(2,3)21(20)27/h5-12,20-21,27H,4,14H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyWFJVMQWEDBJEOJ-LEWJYISDSA-N
XLogP2.77
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide?
The IUPAC name of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide (CID 10547747) is 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide.
What is the SMILES notation for 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide?
The canonical SMILES for 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide is CCNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide?
The InChIKey is WFJVMQWEDBJEOJ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-24-19(26)14-25(16-8-6-5-7-9-16)20-17-12-15(13-23)10-11-18(17)28-22(2,3)21(20)27/h5-12,20-21,27H,4,14H2,1-3H3,(H,24,26)/t20-,21+/m0/s1.
What are the key properties of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide?
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide has a molecular weight of 379.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-ethylacetamide is sourced from PubChem (CID 10547747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).