N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide

C22H34N2O3 — CID 133205403

IUPACN-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
SMILESCCCCCC(C)(OCCC)C(=O)Nc1ccc(OC(C)CC)cc1C#N
InChIInChI=1S/C22H34N2O3/c1-6-9-10-13-22(5,26-14-7-2)21(25)24-20-12-11-19(15-18(20)16-23)27-17(4)8-3/h11-12,15,17H,6-10,13-14H2,1-5H3,(H,24,25)
InChIKeyCMBBWURBDFDKNU-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.44
Rot. Bonds12

About N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide

N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide (PubChem CID 133205403) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide.

Molecular Properties

Compound NameN-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
PubChem CID133205403
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC NameN-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
SMILESCCCCCC(C)(OCCC)C(=O)Nc1ccc(OC(C)CC)cc1C#N
InChIInChI=1S/C22H34N2O3/c1-6-9-10-13-22(5,26-14-7-2)21(25)24-20-12-11-19(15-18(20)16-23)27-17(4)8-3/h11-12,15,17H,6-10,13-14H2,1-5H3,(H,24,25)
InChIKeyCMBBWURBDFDKNU-UHFFFAOYSA-N
XLogP5.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.44
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

(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide
CID 100761428
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methoxy-2-methylhexanamide
CID 133229825
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-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182
(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
N-(4-butan-2-yloxy-2-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230037
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
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide?
The IUPAC name of N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide (CID 133205403) is N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide.
What is the SMILES notation for N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide?
The canonical SMILES for N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide is CCCCCC(C)(OCCC)C(=O)Nc1ccc(OC(C)CC)cc1C#N.
What is the InChIKey of N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide?
The InChIKey is CMBBWURBDFDKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-6-9-10-13-22(5,26-14-7-2)21(25)24-20-12-11-19(15-18(20)16-23)27-17(4)8-3/h11-12,15,17H,6-10,13-14H2,1-5H3,(H,24,25).
What are the key properties of N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide?
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide has a molecular weight of 374.53 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide is sourced from PubChem (CID 133205403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).