3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide

C23H31N3O3 — CID 54845631

IUPAC3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCCCCOc1cccc(NC(=O)CNc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-4-5-15-29-21-8-6-7-20(16-21)25-22(27)17-24-19-12-9-18(10-13-19)11-14-23(28)26(2)3/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,25,27)
InChIKeyNSPLULFZXXPQDO-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.94
Rot. Bonds11

About 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide

3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide (PubChem CID 54845631) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
PubChem CID54845631
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCCCCOc1cccc(NC(=O)CNc2ccc(CCC(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-4-5-15-29-21-8-6-7-20(16-21)25-22(27)17-24-19-12-9-18(10-13-19)11-14-23(28)26(2)3/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,25,27)
InChIKeyNSPLULFZXXPQDO-UHFFFAOYSA-N
XLogP3.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845953
3-[3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845617
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N,N-dimethyl-3-[4-[[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54845564
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
3-[4-[[2-(3-acetamidoanilino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54831723
3-[3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845549
N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide
CID 54821485

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide (CID 54845631) is 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide is CCCCOc1cccc(NC(=O)CNc2ccc(CCC(=O)N(C)C)cc2)c1.
What is the InChIKey of 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide?
The InChIKey is NSPLULFZXXPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-4-5-15-29-21-8-6-7-20(16-21)25-22(27)17-24-19-12-9-18(10-13-19)11-14-23(28)26(2)3/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,25,27).
What are the key properties of 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide?
3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide has a molecular weight of 397.52 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 54845631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).