N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

C28H33N3O3 — CID 54837285

IUPACN-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCC(C)CCOc1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-21(2)16-17-34-26-13-7-12-25(19-26)31-28(33)20-29-23-10-6-11-24(18-23)30-27(32)15-14-22-8-4-3-5-9-22/h3-13,18-19,21,29H,14-17,20H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyWNKYSBMHFBEASD-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.73
Rot. Bonds12

About N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (PubChem CID 54837285) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
PubChem CID54837285
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCC(C)CCOc1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C28H33N3O3/c1-21(2)16-17-34-26-13-7-12-25(19-26)31-28(33)20-29-23-10-6-11-24(18-23)30-27(32)15-14-22-8-4-3-5-9-22/h3-13,18-19,21,29H,14-17,20H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyWNKYSBMHFBEASD-UHFFFAOYSA-N
XLogP5.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-methylbutoxy)phenyl]-3-phenylpropanamide
CID 17097232
N-[3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837399
N-[3-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829756
3-phenyl-N-[3-[[2-(3-propoxyanilino)acetyl]amino]phenyl]propanamide
CID 54825190
N-[4-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829431
3-(4-aminophenyl)-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 54795379
N-(3-butoxyphenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824740
2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54831793
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
N-[3-(3-methylbutoxy)phenyl]-2-[2-(2-phenoxyethoxy)anilino]acetamide
CID 54827183
2-(3,4-dichloroanilino)-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 54811762
N-(4-bromophenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54825133

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (CID 54837285) is N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is CC(C)CCOc1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The InChIKey is WNKYSBMHFBEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(2)16-17-34-26-13-7-12-25(19-26)31-28(33)20-29-23-10-6-11-24(18-23)30-27(32)15-14-22-8-4-3-5-9-22/h3-13,18-19,21,29H,14-17,20H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide has a molecular weight of 459.59 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 54837285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).