3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide

C17H26BrN3O2 — CID 113132786

IUPAC3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide
SMILESCC(=O)N(CCC(=O)NCCCN(C)C)c1ccc(Br)c(C)c1
InChIInChI=1S/C17H26BrN3O2/c1-13-12-15(6-7-16(13)18)21(14(2)22)11-8-17(23)19-9-5-10-20(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,23)
InChIKeyKIJDIMCUHVAVNW-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.57
Rot. Bonds8

About 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide

3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 113132786) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide
PubChem CID113132786
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide
SMILESCC(=O)N(CCC(=O)NCCCN(C)C)c1ccc(Br)c(C)c1
InChIInChI=1S/C17H26BrN3O2/c1-13-12-15(6-7-16(13)18)21(14(2)22)11-8-17(23)19-9-5-10-20(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,23)
InChIKeyKIJDIMCUHVAVNW-UHFFFAOYSA-N
XLogP2.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-3-bromo-4-methylanilino)-N-butylpropanamide
CID 113128654
3-(N-acetyl-2,6-dimethylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113124825
3-(N-acetyl-3-methoxyanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113128887
2-(N-acetyl-3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113172179
3-(N-acetyl-3-methylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113123741
2-(N-acetyl-4-bromoanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113172934
3-(N-acetyl-3,4-dimethylanilino)-N-(2-methylpropyl)propanamide
CID 113124465
2-(N-acetyl-4-methylanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113167668
3-(N-acetyl-3,4-dimethylanilino)-N-(4-bromophenyl)propanamide
CID 113124580
3-(N-acetyl-2,4,6-trimethylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113125984
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47148089
3-(N-acetyl-3,4-dimethylanilino)-N-propan-2-ylpropanamide
CID 113124461

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide?
The IUPAC name of 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide (CID 113132786) is 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide.
What is the SMILES notation for 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide?
The canonical SMILES for 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide is CC(=O)N(CCC(=O)NCCCN(C)C)c1ccc(Br)c(C)c1.
What is the InChIKey of 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide?
The InChIKey is KIJDIMCUHVAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-13-12-15(6-7-16(13)18)21(14(2)22)11-8-17(23)19-9-5-10-20(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,23).
What are the key properties of 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide?
3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 384.32 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 113132786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).