N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide

C20H28N2O3 — CID 100761993

IUPACN-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C#N
InChIInChI=1S/C20H28N2O3/c1-3-5-13-24-18-10-9-17(14-16(18)15-21)22-19(23)20(25-4-2)11-7-6-8-12-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,23)
InChIKeyVDFQJUBJNPBTLF-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.42
Rot. Bonds8

About N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide

N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide (PubChem CID 100761993) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
PubChem CID100761993
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC NameN-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C#N
InChIInChI=1S/C20H28N2O3/c1-3-5-13-24-18-10-9-17(14-16(18)15-21)22-19(23)20(25-4-2)11-7-6-8-12-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,23)
InChIKeyVDFQJUBJNPBTLF-UHFFFAOYSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-butoxy-3-cyanophenyl)-1-methylcyclopentane-1-carboxamide
CID 100751895
N-(3-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767233
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
N-(4-butoxyphenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100730341
N-(4-butoxy-3-cyanophenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 100722065
N-(4-butoxy-3-cyanophenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100720957
N-(4-butoxy-3-cyanophenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743841
N-(3-cyano-4-propoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100744658
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide?
The IUPAC name of N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide (CID 100761993) is N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide?
The canonical SMILES for N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C#N.
What is the InChIKey of N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide?
The InChIKey is VDFQJUBJNPBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-5-13-24-18-10-9-17(14-16(18)15-21)22-19(23)20(25-4-2)11-7-6-8-12-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,23).
What are the key properties of N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide?
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100761993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).