N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide

C26H32ClN3O — CID 177193577

IUPACN-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2C(C)(C)C(Nc3ccc(C#N)c(Cl)c3)C2(C)C)cc1
InChIInChI=1S/C26H32ClN3O/c1-16(2)17-7-9-18(10-8-17)23(31)29-15-22-25(3,4)24(26(22,5)6)30-20-12-11-19(14-28)21(27)13-20/h7-13,16,22,24,30H,15H2,1-6H3,(H,29,31)
InChIKeyWVHFBHFFFGLHJA-UHFFFAOYSA-N
MW438.02 g/mol
LogP6.23
Rot. Bonds6

About N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide

N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide (PubChem CID 177193577) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide
PubChem CID177193577
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC NameN-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2C(C)(C)C(Nc3ccc(C#N)c(Cl)c3)C2(C)C)cc1
InChIInChI=1S/C26H32ClN3O/c1-16(2)17-7-9-18(10-8-17)23(31)29-15-22-25(3,4)24(26(22,5)6)30-20-12-11-19(14-28)21(27)13-20/h7-13,16,22,24,30H,15H2,1-6H3,(H,29,31)
InChIKeyWVHFBHFFFGLHJA-UHFFFAOYSA-N
XLogP6.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide (CID 177193577) is N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCC2C(C)(C)C(Nc3ccc(C#N)c(Cl)c3)C2(C)C)cc1.
What is the InChIKey of N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide?
The InChIKey is WVHFBHFFFGLHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-16(2)17-7-9-18(10-8-17)23(31)29-15-22-25(3,4)24(26(22,5)6)30-20-12-11-19(14-28)21(27)13-20/h7-13,16,22,24,30H,15H2,1-6H3,(H,29,31).
What are the key properties of N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide?
N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide has a molecular weight of 438.02 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-cyanoanilino)-2,2,4,4-tetramethylcyclobutyl]methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 177193577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).