4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide

C27H39N3O4 — CID 138114228

IUPAC4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
SMILESCCOC(CN(CCc1ccccc1)C(=O)CCCc1ccccc1NC(=O)C(C)N)OCC
InChIInChI=1S/C27H39N3O4/c1-4-33-26(34-5-2)20-30(19-18-22-12-7-6-8-13-22)25(31)17-11-15-23-14-9-10-16-24(23)29-27(32)21(3)28/h6-10,12-14,16,21,26H,4-5,11,15,17-20,28H2,1-3H3,(H,29,32)
InChIKeyBYQKICKVFZLSQO-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.77
Rot. Bonds15

About 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide

4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide (PubChem CID 138114228) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
PubChem CID138114228
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
SMILESCCOC(CN(CCc1ccccc1)C(=O)CCCc1ccccc1NC(=O)C(C)N)OCC
InChIInChI=1S/C27H39N3O4/c1-4-33-26(34-5-2)20-30(19-18-22-12-7-6-8-13-22)25(31)17-11-15-23-14-9-10-16-24(23)29-27(32)21(3)28/h6-10,12-14,16,21,26H,4-5,11,15,17-20,28H2,1-3H3,(H,29,32)
InChIKeyBYQKICKVFZLSQO-UHFFFAOYSA-N
XLogP3.77
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
CID 3779879
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
CID 3379705
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
N-(2-methoxyethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 78876109
1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
CID 3780789
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
4-[2-[2-(4-pentylphenyl)propanoylamino]phenyl]butanoic acid
CID 10110400
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide (CID 138114228) is 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide is CCOC(CN(CCc1ccccc1)C(=O)CCCc1ccccc1NC(=O)C(C)N)OCC.
What is the InChIKey of 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide?
The InChIKey is BYQKICKVFZLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-4-33-26(34-5-2)20-30(19-18-22-12-7-6-8-13-22)25(31)17-11-15-23-14-9-10-16-24(23)29-27(32)21(3)28/h6-10,12-14,16,21,26H,4-5,11,15,17-20,28H2,1-3H3,(H,29,32).
What are the key properties of 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide?
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide has a molecular weight of 469.63 g/mol, XLogP of 3.77, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 138114228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).