2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide

C15H21ClN2O2 — CID 113171663

IUPAC2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(C(C)=O)c1cccc(Cl)c1C
InChIInChI=1S/C15H21ClN2O2/c1-4-5-9-17-15(20)10-18(12(3)19)14-8-6-7-13(16)11(14)2/h6-8H,4-5,9-10H2,1-3H3,(H,17,20)
InChIKeyXKDHFGKZFUJRPP-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.92
Rot. Bonds6

About 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide

2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide (PubChem CID 113171663) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide.

Molecular Properties

Compound Name2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide
PubChem CID113171663
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide
SMILESCCCCNC(=O)CN(C(C)=O)c1cccc(Cl)c1C
InChIInChI=1S/C15H21ClN2O2/c1-4-5-9-17-15(20)10-18(12(3)19)14-8-6-7-13(16)11(14)2/h6-8H,4-5,9-10H2,1-3H3,(H,17,20)
InChIKeyXKDHFGKZFUJRPP-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(N-acetyl-3-chloro-2-methylanilino)-N-benzylacetamide
CID 113171684
2-(N-acetyl-3-chloro-2-methylanilino)-N-prop-2-enylacetamide
CID 113171662
2-(N-acetyl-3-chloro-2-methylanilino)-N-(3-chloro-2-methylphenyl)acetamide
CID 113171767
2-(N-acetyl-3-chloro-2-methylanilino)-N-butyl-N-methylacetamide
CID 113171731
2-(N-acetyl-3-chloro-2-methylanilino)-N-(3-chloro-4-methylphenyl)acetamide
CID 113171770
2-(N-acetyl-3-chloro-2-methylanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113171713
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]acetamide
CID 113059707
2-(N-acetyl-4-chloro-2-methylanilino)-N-pentylacetamide
CID 113172064
2-(N-acetyl-2,3,4-trifluoroanilino)-N-butylacetamide
CID 113181217
3-(N-acetyl-3-chloro-2-methylanilino)-N-butyl-N-methylpropanamide
CID 113127573
N-(3-chloro-2-methylphenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113059773
2-(N-acetyl-3-chloro-2-methylanilino)-N-(3,4-difluorophenyl)acetamide
CID 113171824

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide?
The IUPAC name of 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide (CID 113171663) is 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide.
What is the SMILES notation for 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide?
The canonical SMILES for 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide is CCCCNC(=O)CN(C(C)=O)c1cccc(Cl)c1C.
What is the InChIKey of 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide?
The InChIKey is XKDHFGKZFUJRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-4-5-9-17-15(20)10-18(12(3)19)14-8-6-7-13(16)11(14)2/h6-8H,4-5,9-10H2,1-3H3,(H,17,20).
What are the key properties of 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide?
2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide has a molecular weight of 296.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-3-chloro-2-methylanilino)-N-butylacetamide is sourced from PubChem (CID 113171663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).