(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide

C21H32N2O3 — CID 100761428

IUPAC(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide
SMILESCCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N
InChIInChI=1S/C21H32N2O3/c1-6-9-10-13-21(5,25-8-3)20(24)23-19-12-11-18(14-17(19)15-22)26-16(4)7-2/h11-12,14,16H,6-10,13H2,1-5H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyKKLNJGSNPBULLX-IIBYNOLFSA-N
MW360.50 g/mol
LogP5.05
Rot. Bonds11

About (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide

(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide (PubChem CID 100761428) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide
PubChem CID100761428
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide
SMILESCCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N
InChIInChI=1S/C21H32N2O3/c1-6-9-10-13-21(5,25-8-3)20(24)23-19-12-11-18(14-17(19)15-22)26-16(4)7-2/h11-12,14,16H,6-10,13H2,1-5H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyKKLNJGSNPBULLX-IIBYNOLFSA-N
XLogP5.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
CID 133205403
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methoxy-2-methylhexanamide
CID 133229825
N-(4-butan-2-yloxy-2-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230037
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752326
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752319
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
CID 133205364
(2R)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 100765993
N-(4-butan-2-yloxynaphthalen-1-yl)-2-ethoxy-2-methylheptanamide
CID 133203923

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide?
The IUPAC name of (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide (CID 100761428) is (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide.
What is the SMILES notation for (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide?
The canonical SMILES for (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide is CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N.
What is the InChIKey of (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide?
The InChIKey is KKLNJGSNPBULLX-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-6-9-10-13-21(5,25-8-3)20(24)23-19-12-11-18(14-17(19)15-22)26-16(4)7-2/h11-12,14,16H,6-10,13H2,1-5H3,(H,23,24)/t16-,21-/m1/s1.
What are the key properties of (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide?
(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide has a molecular weight of 360.50 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide is sourced from PubChem (CID 100761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).