(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C20H30N2O4 — CID 22826406

IUPAC(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCOC(CCCN[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC
InChIInChI=1S/C20H30N2O4/c1-5-24-17(25-6-2)8-7-11-22-18-15-12-14(13-21)9-10-16(15)26-20(3,4)19(18)23/h9-10,12,17-19,22-23H,5-8,11H2,1-4H3/t18-,19+/m0/s1
InChIKeyUIABGMAGBYPVNR-RBUKOAKNSA-N
MW362.47 g/mol
LogP2.90
Rot. Bonds9

About (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22826406) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID22826406
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCOC(CCCN[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC
InChIInChI=1S/C20H30N2O4/c1-5-24-17(25-6-2)8-7-11-22-18-15-12-14(13-21)9-10-16(15)26-20(3,4)19(18)23/h9-10,12,17-19,22-23H,5-8,11H2,1-4H3/t18-,19+/m0/s1
InChIKeyUIABGMAGBYPVNR-RBUKOAKNSA-N
XLogP2.90
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 22826406) is (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CCOC(CCCN[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC.
What is the InChIKey of (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is UIABGMAGBYPVNR-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-24-17(25-6-2)8-7-11-22-18-15-12-14(13-21)9-10-16(15)26-20(3,4)19(18)23/h9-10,12,17-19,22-23H,5-8,11H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 362.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4,4-diethoxybutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22826406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).