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

C22H25N3O3 — CID 10643444

IUPACN-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
SMILESCC(=O)NCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H25N3O3/c1-15(26)24-11-12-25(17-7-5-4-6-8-17)20-18-13-16(14-23)9-10-19(18)28-22(2,3)21(20)27/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyYLSGCDRMEJVTJV-LEWJYISDSA-N
MW379.46 g/mol
LogP2.77
Rot. Bonds5

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

N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide (PubChem CID 10643444) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
PubChem CID10643444
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
SMILESCC(=O)NCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C22H25N3O3/c1-15(26)24-11-12-25(17-7-5-4-6-8-17)20-18-13-16(14-23)9-10-19(18)28-22(2,3)21(20)27/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,24,26)/t20-,21+/m0/s1
InChIKeyYLSGCDRMEJVTJV-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 N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide?
The IUPAC name of N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide (CID 10643444) is N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide.
What is the SMILES notation for N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide?
The canonical SMILES for N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide is CC(=O)NCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide?
The InChIKey is YLSGCDRMEJVTJV-LEWJYISDSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(26)24-11-12-25(17-7-5-4-6-8-17)20-18-13-16(14-23)9-10-19(18)28-22(2,3)21(20)27/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,24,26)/t20-,21+/m0/s1.
What are the key properties of N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide?
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide 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 N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide is sourced from PubChem (CID 10643444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).