3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C21H26ClN3O — CID 109038932

IUPAC3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)c(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O/c1-15-13-16(2)21(19(22)14-15)23-10-9-20(26)24-17-5-7-18(8-6-17)25-11-3-4-12-25/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,26)
InChIKeyBWBYFUXNVOSGQO-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.00
Rot. Bonds6

About 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 109038932) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID109038932
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)c(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O/c1-15-13-16(2)21(19(22)14-15)23-10-9-20(26)24-17-5-7-18(8-6-17)25-11-3-4-12-25/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,26)
InChIKeyBWBYFUXNVOSGQO-UHFFFAOYSA-N
XLogP5.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038924
3-(2-chloro-4,6-dimethylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038931
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
3-(2-chloro-4,6-dimethylanilino)-N-(3,4-difluorophenyl)propanamide
CID 109038951
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041770
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
3-(3-methylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109034292
N-(2-chloro-4,6-dimethylphenyl)-3-(4-methylanilino)propanamide
CID 109034461
3-(2,3-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109036061
N-(3-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038923
N-(2,6-dichlorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041798
2-(4-piperidin-1-ylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 37221892

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 109038932) is 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is Cc1cc(C)c(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is BWBYFUXNVOSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15-13-16(2)21(19(22)14-15)23-10-9-20(26)24-17-5-7-18(8-6-17)25-11-3-4-12-25/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,26).
What are the key properties of 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 371.91 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 109038932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).