N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide

C18H28N2O4 — CID 1978

💊View drug profile → acebutolol
IUPACN-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIInChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
InChIKeyGOEMGAFJFRBGGG-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.37
Rot. Bonds10

About N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide

N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide (PubChem CID 1978) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
PubChem CID1978
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC NameN-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIInChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
InChIKeyGOEMGAFJFRBGGG-UHFFFAOYSA-N
XLogP2.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 441307
Celiprolol
CID 2663
Celiprolol Hydrochloride
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Diacetolol
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Parsalmide
CID 72095
N-(4-ethoxyphenyl)-2-methoxybenzamide
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Acebutolol, (S)-
CID 155083
5-amino-2-ethoxy-N-(3-trifluoromethylphenyl)benzamide
CID 52913206
N 111
CID 21122811
1-(5-Amino-2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)ethanone
CID 148785
Salverine
CID 65585
Diacetolol hydrochloride
CID 50893

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide?
The IUPAC name of N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide (CID 1978) is N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide.
What is the SMILES notation for N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide?
The canonical SMILES for N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.
What is the InChIKey of N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide?
The InChIKey is GOEMGAFJFRBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23).
What are the key properties of N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide?
N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide has a molecular weight of 336.43 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide is sourced from PubChem (CID 1978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).