N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide

C23H24Cl2N2O2 — CID 100743914

IUPACN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c(C#N)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15(2)14-29-18-6-8-21(16(11-18)13-26)27-22(28)23(9-3-4-10-23)19-7-5-17(24)12-20(19)25/h5-8,11-12,15H,3-4,9-10,14H2,1-2H3,(H,27,28)
InChIKeyWSWDTMYLEPMYSC-UHFFFAOYSA-N
MW431.36 g/mol
LogP6.35
Rot. Bonds6

About N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide

N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide (PubChem CID 100743914) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
PubChem CID100743914
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c(C#N)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15(2)14-29-18-6-8-21(16(11-18)13-26)27-22(28)23(9-3-4-10-23)19-7-5-17(24)12-20(19)25/h5-8,11-12,15H,3-4,9-10,14H2,1-2H3,(H,27,28)
InChIKeyWSWDTMYLEPMYSC-UHFFFAOYSA-N
XLogP6.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100749973
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467
N-(4-butoxy-3-cyanophenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743841
N-(2-cyano-4-propan-2-yloxyphenyl)-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746020
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746032
1-(2-chlorophenyl)-N-[3-cyano-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100747004
cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757401
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763191
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide (CID 100743914) is N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide is CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)c(C#N)c1.
What is the InChIKey of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The InChIKey is WSWDTMYLEPMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-15(2)14-29-18-6-8-21(16(11-18)13-26)27-22(28)23(9-3-4-10-23)19-7-5-17(24)12-20(19)25/h5-8,11-12,15H,3-4,9-10,14H2,1-2H3,(H,27,28).
What are the key properties of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 100743914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).