N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

C27H31N3O3 — CID 54839942

IUPACN-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCCC(C)Oc1cccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-3-20(2)33-25-11-7-10-24(18-25)30-27(32)19-28-22-13-15-23(16-14-22)29-26(31)17-12-21-8-5-4-6-9-21/h4-11,13-16,18,20,28H,3,12,17,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyWLNDMQRZZNZAPL-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.49
Rot. Bonds11

About N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (PubChem CID 54839942) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
PubChem CID54839942
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESCCC(C)Oc1cccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-3-20(2)33-25-11-7-10-24(18-25)30-27(32)19-28-22-13-15-23(16-14-22)29-26(31)17-12-21-8-5-4-6-9-21/h4-11,13-16,18,20,28H,3,12,17,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyWLNDMQRZZNZAPL-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-butan-2-yloxyphenyl)-2-(4-phenoxyanilino)acetamide
CID 54812451
N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835772
2-anilino-N-(4-butan-2-yloxyphenyl)acetamide
CID 54810187
N-[3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]phenyl]butanamide
CID 54830125
N-benzyl-4-[[2-(3-butan-2-yloxyanilino)acetyl]amino]benzamide
CID 54829711
methyl 4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]benzoate
CID 54817038
N-[3-[[2-(4-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54830461
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
N-[4-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54836962
N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837505
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
N-(3-butan-2-yloxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820106

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (CID 54839942) is N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is CCC(C)Oc1cccc(NC(=O)CNc2ccc(NC(=O)CCc3ccccc3)cc2)c1.
What is the InChIKey of N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The InChIKey is WLNDMQRZZNZAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-20(2)33-25-11-7-10-24(18-25)30-27(32)19-28-22-13-15-23(16-14-22)29-26(31)17-12-21-8-5-4-6-9-21/h4-11,13-16,18,20,28H,3,12,17,19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide has a molecular weight of 445.56 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 54839942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).