N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide

C20H30N2O3 — CID 133229857

IUPACN-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C20H30N2O3/c1-6-7-8-11-20(4,24-5)19(23)22-17-9-10-18(16(12-17)13-21)25-14-15(2)3/h9-10,12,15H,6-8,11,14H2,1-5H3,(H,22,23)
InChIKeyCHJODSHBASTHMQ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.52
Rot. Bonds10

About N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide

N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide (PubChem CID 133229857) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
PubChem CID133229857
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C20H30N2O3/c1-6-7-8-11-20(4,24-5)19(23)22-17-9-10-18(16(12-17)13-21)25-14-15(2)3/h9-10,12,15H,6-8,11,14H2,1-5H3,(H,22,23)
InChIKeyCHJODSHBASTHMQ-UHFFFAOYSA-N
XLogP4.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.52
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-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
CID 133229855
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
CID 100754949
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxypentanamide
CID 133204118
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764723
(2R)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide?
The IUPAC name of N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide (CID 133229857) is N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide.
What is the SMILES notation for N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide?
The canonical SMILES for N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide is CCCCCC(C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide?
The InChIKey is CHJODSHBASTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-6-7-8-11-20(4,24-5)19(23)22-17-9-10-18(16(12-17)13-21)25-14-15(2)3/h9-10,12,15H,6-8,11,14H2,1-5H3,(H,22,23).
What are the key properties of N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide?
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide has a molecular weight of 346.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide is sourced from PubChem (CID 133229857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).