(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide

C27H37NO3 — CID 100770619

IUPAC(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21
InChIInChI=1S/C27H37NO3/c1-7-23(30-20-16-14-19(15-17-20)26(4,5)6)25(29)28-22-18-27(8-2,9-3)31-24-13-11-10-12-21(22)24/h10-17,22-23H,7-9,18H2,1-6H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyWYZQOKOYCQRPEC-GOTSBHOMSA-N
MW423.60 g/mol
LogP6.34
Rot. Bonds7

About (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide

(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide (PubChem CID 100770619) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
PubChem CID100770619
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
SMILESCC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21
InChIInChI=1S/C27H37NO3/c1-7-23(30-20-16-14-19(15-17-20)26(4,5)6)25(29)28-22-18-27(8-2,9-3)31-24-13-11-10-12-21(22)24/h10-17,22-23H,7-9,18H2,1-6H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyWYZQOKOYCQRPEC-GOTSBHOMSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-phenoxybutanamide
CID 100708242
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-fluorophenoxy)butanamide
CID 100528499
2-(4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132657315
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 100694409
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133160355
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100501762
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133202557
2-(3-chlorophenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132656164
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 132661085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide (CID 100770619) is (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide is CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
The InChIKey is WYZQOKOYCQRPEC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H37NO3/c1-7-23(30-20-16-14-19(15-17-20)26(4,5)6)25(29)28-22-18-27(8-2,9-3)31-24-13-11-10-12-21(22)24/h10-17,22-23H,7-9,18H2,1-6H3,(H,28,29)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide?
(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide has a molecular weight of 423.60 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide is sourced from PubChem (CID 100770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).