N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide

C18H22ClN3O — CID 109038286

IUPACN-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCNc1ccc(N(C)C)cc1
InChIInChI=1S/C18H22ClN3O/c1-13-16(19)5-4-6-17(13)21-18(23)11-12-20-14-7-9-15(10-8-14)22(2)3/h4-10,20H,11-12H2,1-3H3,(H,21,23)
InChIKeyYQLKLKROMWBUGC-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.16
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide

N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide (PubChem CID 109038286) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide
PubChem CID109038286
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCNc1ccc(N(C)C)cc1
InChIInChI=1S/C18H22ClN3O/c1-13-16(19)5-4-6-17(13)21-18(23)11-12-20-14-7-9-15(10-8-14)22(2)3/h4-10,20H,11-12H2,1-3H3,(H,21,23)
InChIKeyYQLKLKROMWBUGC-UHFFFAOYSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.16
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

3-(4-acetamidoanilino)-N-(3-chloro-2-methylphenyl)propanamide
CID 109038281
N-(2,3-dichlorophenyl)-2-[4-(dimethylamino)anilino]acetamide
CID 109010323
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036028
3-(3-chloro-2-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037795
3-(3-chloro-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 109033991
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
3-(3-chloro-2-methylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036840
1-N'-(3-chloro-2-methylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982657
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 16891528
3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)propanamide
CID 109036871

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide (CID 109038286) is N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide is Cc1c(Cl)cccc1NC(=O)CCNc1ccc(N(C)C)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide?
The InChIKey is YQLKLKROMWBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-13-16(19)5-4-6-17(13)21-18(23)11-12-20-14-7-9-15(10-8-14)22(2)3/h4-10,20H,11-12H2,1-3H3,(H,21,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide has a molecular weight of 331.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide is sourced from PubChem (CID 109038286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).