N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide

C22H27N3O3 — CID 54821485

IUPACN,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide
SMILESC=CCOc1ccc(NCC(=O)Nc2cccc(CCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-14-28-20-11-9-18(10-12-20)23-16-21(26)24-19-7-5-6-17(15-19)8-13-22(27)25(2)3/h4-7,9-12,15,23H,1,8,13-14,16H2,2-3H3,(H,24,26)
InChIKeyVTYILOGVOWTSGR-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.32
Rot. Bonds10

About N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide

N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide (PubChem CID 54821485) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide
PubChem CID54821485
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide
SMILESC=CCOc1ccc(NCC(=O)Nc2cccc(CCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3/c1-4-14-28-20-11-9-18(10-12-20)23-16-21(26)24-19-7-5-6-17(15-19)8-13-22(27)25(2)3/h4-7,9-12,15,23H,1,8,13-14,16H2,2-3H3,(H,24,26)
InChIKeyVTYILOGVOWTSGR-UHFFFAOYSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54824486
3-[3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845617
3-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845774
N-(3-acetamidophenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821414
N,N-dimethyl-3-[3-[[2-(naphthalen-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54845622
3-[3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845549
N,N-dimethyl-3-[3-[[2-(3-methylanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54845579
N,N-dimethyl-3-[3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]phenyl]propanamide
CID 54845974
3-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845631
N-(3-bromophenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821614
2-(3-acetamidoanilino)-N-(4-prop-2-enoxyphenyl)acetamide
CID 54831803
N,N-dimethyl-3-[4-[[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54845564

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide?
The IUPAC name of N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide (CID 54821485) is N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide is C=CCOc1ccc(NCC(=O)Nc2cccc(CCC(=O)N(C)C)c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide?
The InChIKey is VTYILOGVOWTSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-14-28-20-11-9-18(10-12-20)23-16-21(26)24-19-7-5-6-17(15-19)8-13-22(27)25(2)3/h4-7,9-12,15,23H,1,8,13-14,16H2,2-3H3,(H,24,26).
What are the key properties of N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide?
N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide has a molecular weight of 381.48 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 54821485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).