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

C24H29N3O5 — CID 10670721

IUPAC2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OC
InChIInChI=1S/C24H29N3O5/c1-24(2)23(29)22(18-12-16(13-25)10-11-19(18)32-24)27(17-8-6-5-7-9-17)15-20(28)26-14-21(30-3)31-4/h5-12,21-23,29H,14-15H2,1-4H3,(H,26,28)/t22-,23+/m0/s1
InChIKeyPQDBFSYPGHOJNE-XZOQPEGZSA-N
MW439.51 g/mol
LogP2.37
Rot. Bonds8

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

2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 10670721) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

Compound Name2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
PubChem CID10670721
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OC
InChIInChI=1S/C24H29N3O5/c1-24(2)23(29)22(18-12-16(13-25)10-11-19(18)32-24)27(17-8-6-5-7-9-17)15-20(28)26-14-21(30-3)31-4/h5-12,21-23,29H,14-15H2,1-4H3,(H,26,28)/t22-,23+/m0/s1
InChIKeyPQDBFSYPGHOJNE-XZOQPEGZSA-N
XLogP2.37
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(2,2-dimethoxyethyl)acetamide?
The IUPAC name of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide (CID 10670721) is 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide.
What is the SMILES notation for 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide?
The canonical SMILES for 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OC.
What is the InChIKey of 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide?
The InChIKey is PQDBFSYPGHOJNE-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-24(2)23(29)22(18-12-16(13-25)10-11-19(18)32-24)27(17-8-6-5-7-9-17)15-20(28)26-14-21(30-3)31-4/h5-12,21-23,29H,14-15H2,1-4H3,(H,26,28)/t22-,23+/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-(2,2-dimethoxyethyl)acetamide?
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 439.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 10670721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).