3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C21H26ClN3O2 — CID 109041770

IUPAC3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NCCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-13-19(20(27-2)14-18(15)22)23-10-9-21(26)24-16-5-7-17(8-6-16)25-11-3-4-12-25/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,26)
InChIKeySJRDJGOGGMNQNJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.70
Rot. Bonds7

About 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 109041770) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID109041770
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NCCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-13-19(20(27-2)14-18(15)22)23-10-9-21(26)24-16-5-7-17(8-6-16)25-11-3-4-12-25/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,26)
InChIKeySJRDJGOGGMNQNJ-UHFFFAOYSA-N
XLogP4.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992500
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036891
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chlorophenyl)propanamide
CID 109038015
3-(2-chloro-4,6-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109038932
3-(4-chloro-2-methoxy-5-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038425
3-(2,3-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109036061
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
3-(4-bromoanilino)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 109039271
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631628

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 109041770) is 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is COc1cc(Cl)c(C)cc1NCCC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is SJRDJGOGGMNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-13-19(20(27-2)14-18(15)22)23-10-9-21(26)24-16-5-7-17(8-6-16)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-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 387.91 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 109041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).