2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone

C33H43NO3 — CID 123818318

IUPAC2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
SMILESCc1ccc(C(=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)cc1CO
InChIInChI=1S/C33H43NO3/c1-28-19-20-31(24-32(28)27-35)33(36)26-34(25-30-17-8-5-9-18-30)21-11-2-3-12-22-37-23-13-10-16-29-14-6-4-7-15-29/h4-9,14-15,17-20,24,35H,2-3,10-13,16,21-23,25-27H2,1H3
InChIKeyBVSARRNKHGNNHH-UHFFFAOYSA-N
MW501.71 g/mol
LogP6.77
Rot. Bonds18

About 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone

2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone (PubChem CID 123818318) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
PubChem CID123818318
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
SMILESCc1ccc(C(=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)cc1CO
InChIInChI=1S/C33H43NO3/c1-28-19-20-31(24-32(28)27-35)33(36)26-34(25-30-17-8-5-9-18-30)21-11-2-3-12-22-37-23-13-10-16-29-14-6-4-7-15-29/h4-9,14-15,17-20,24,35H,2-3,10-13,16,21-23,25-27H2,1H3
InChIKeyBVSARRNKHGNNHH-UHFFFAOYSA-N
XLogP6.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide
CID 70494401
4-(8-bromooctoxy)butylbenzene
CID 67807190
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
4-octadecoxybutylbenzene
CID 70977182
6-propoxyhexylbenzene
CID 54255597

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone?
The IUPAC name of 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone (CID 123818318) is 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone.
What is the SMILES notation for 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone?
The canonical SMILES for 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone is Cc1ccc(C(=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)cc1CO.
What is the InChIKey of 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone?
The InChIKey is BVSARRNKHGNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-28-19-20-31(24-32(28)27-35)33(36)26-34(25-30-17-8-5-9-18-30)21-11-2-3-12-22-37-23-13-10-16-29-14-6-4-7-15-29/h4-9,14-15,17-20,24,35H,2-3,10-13,16,21-23,25-27H2,1H3.
What are the key properties of 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone?
2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone has a molecular weight of 501.71 g/mol, XLogP of 6.77, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 123818318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).