2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide

C24H33ClN2O — CID 143422690

IUPAC2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide
SMILESCCCc1ccc(Cl)c(NCc2ccc(CC(=O)NCCC(C)(C)C)cc2)c1
InChIInChI=1S/C24H33ClN2O/c1-5-6-18-11-12-21(25)22(15-18)27-17-20-9-7-19(8-10-20)16-23(28)26-14-13-24(2,3)4/h7-12,15,27H,5-6,13-14,16-17H2,1-4H3,(H,26,28)
InChIKeyNBNKXEYKWDDNHX-UHFFFAOYSA-N
MW400.99 g/mol
LogP6.00
Rot. Bonds9

About 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide

2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide (PubChem CID 143422690) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide
PubChem CID143422690
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC Name2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide
SMILESCCCc1ccc(Cl)c(NCc2ccc(CC(=O)NCCC(C)(C)C)cc2)c1
InChIInChI=1S/C24H33ClN2O/c1-5-6-18-11-12-21(25)22(15-18)27-17-20-9-7-19(8-10-20)16-23(28)26-14-13-24(2,3)4/h7-12,15,27H,5-6,13-14,16-17H2,1-4H3,(H,26,28)
InChIKeyNBNKXEYKWDDNHX-UHFFFAOYSA-N
XLogP6.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide 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

2-[[3-(benzylamino)-4-chlorophenyl]methyl]-2-methylbutanoic acid
CID 67215843
N-(3,3-dimethylbutyl)-4-(4-propylphenyl)benzamide
CID 21361632
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
N-[4-chloro-3-[(4-hydroxyphenyl)methylamino]phenyl]propanamide
CID 43679042
4-chloro-N-(3,3-dimethylbutyl)-3-(methanesulfonamido)benzamide
CID 49021281
4-chloro-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxyethyl)benzamide
CID 110006657
2-[4-(3,3-dimethyl-2-oxobutyl)phenyl]-N-propylacetamide
CID 21340974
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
2-(3,4-dichlorophenyl)-N-[3-(ethylamino)propyl]acetamide
CID 55146750
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
4-chloro-3-[(4-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738722
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]propanamide
CID 108574115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide?
The IUPAC name of 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide (CID 143422690) is 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide.
What is the SMILES notation for 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide?
The canonical SMILES for 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide is CCCc1ccc(Cl)c(NCc2ccc(CC(=O)NCCC(C)(C)C)cc2)c1.
What is the InChIKey of 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide?
The InChIKey is NBNKXEYKWDDNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O/c1-5-6-18-11-12-21(25)22(15-18)27-17-20-9-7-19(8-10-20)16-23(28)26-14-13-24(2,3)4/h7-12,15,27H,5-6,13-14,16-17H2,1-4H3,(H,26,28).
What are the key properties of 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide?
2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide has a molecular weight of 400.99 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-propylanilino)methyl]phenyl]-N-(3,3-dimethylbutyl)acetamide is sourced from PubChem (CID 143422690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).