2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide

C27H31N3O3 — CID 54831793

IUPAC2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NCC(=O)Nc2cccc(OCCCc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-13-6-12-22(17-23)28-19-26(31)29-24-14-7-15-25(18-24)33-16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,17-18,20,28H,8,11,16,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyJZAVMEMULDBWRZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.34
Rot. Bonds11

About 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide

2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide (PubChem CID 54831793) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
PubChem CID54831793
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NCC(=O)Nc2cccc(OCCCc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-13-6-12-22(17-23)28-19-26(31)29-24-14-7-15-25(18-24)33-16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,17-18,20,28H,8,11,16,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyJZAVMEMULDBWRZ-UHFFFAOYSA-N
XLogP5.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylanilino)-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54810854
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
N-[4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54827369
2-[4-(2-methylpropoxy)anilino]-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54820471
N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54837285
N-[4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54827335
2-[3-(3-phenylpropoxy)anilino]-N-(2-propan-2-yloxyphenyl)acetamide
CID 54827333
N-[3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837399
methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate
CID 54828126
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54829043
3-phenyl-N-[3-[[2-(3-propoxyanilino)acetyl]amino]phenyl]propanamide
CID 54825190
N-[3-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide (CID 54831793) is 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide is CC(C)C(=O)Nc1cccc(NCC(=O)Nc2cccc(OCCCc3ccccc3)c2)c1.
What is the InChIKey of 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide?
The InChIKey is JZAVMEMULDBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-13-6-12-22(17-23)28-19-26(31)29-24-14-7-15-25(18-24)33-16-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-15,17-18,20,28H,8,11,16,19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide?
2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide has a molecular weight of 445.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide is sourced from PubChem (CID 54831793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).