8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one

C40H46N2O5 — CID 69317538

IUPAC8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(=O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)ccc(OCc3ccccc3)c2N1
InChIInChI=1S/C40H46N2O5/c43-36(35-23-24-37(39-40(35)47-31-38(44)41-39)46-30-34-21-10-5-11-22-34)29-42(28-33-19-8-4-9-20-33)25-13-1-2-14-26-45-27-15-12-18-32-16-6-3-7-17-32/h3-11,16-17,19-24H,1-2,12-15,18,25-31H2,(H,41,44)
InChIKeyFZZLWTLZUKFRDH-UHFFFAOYSA-N
MW634.82 g/mol
LogP7.88
Rot. Bonds20

About 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one

8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 69317538) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID69317538
Molecular FormulaC40H46N2O5
Molecular Weight634.82 g/mol
Exact Mass634.34
IUPAC Name8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(=O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)ccc(OCc3ccccc3)c2N1
InChIInChI=1S/C40H46N2O5/c43-36(35-23-24-37(39-40(35)47-31-38(44)41-39)46-30-34-21-10-5-11-22-34)29-42(28-33-19-8-4-9-20-33)25-13-1-2-14-26-45-27-15-12-18-32-16-6-3-7-17-32/h3-11,16-17,19-24H,1-2,12-15,18,25-31H2,(H,41,44)
InChIKeyFZZLWTLZUKFRDH-UHFFFAOYSA-N
XLogP7.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde
CID 12017520
3-[4-[6-[benzyl-[2-oxo-1-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 87782885
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
CID 123818318
N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-N-[5-(4-phenylbutoxy)pentyl]acetamide
CID 70494401
5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride
CID 161421351
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
CID 174602329
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
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
CID 57098648
[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 152750181

Frequently Asked Questions

What is the IUPAC name of 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 69317538) is 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(C(=O)CN(CCCCCCOCCCCc3ccccc3)Cc3ccccc3)ccc(OCc3ccccc3)c2N1.
What is the InChIKey of 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is FZZLWTLZUKFRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O5/c43-36(35-23-24-37(39-40(35)47-31-38(44)41-39)46-30-34-21-10-5-11-22-34)29-42(28-33-19-8-4-9-20-33)25-13-1-2-14-26-45-27-15-12-18-32-16-6-3-7-17-32/h3-11,16-17,19-24H,1-2,12-15,18,25-31H2,(H,41,44).
What are the key properties of 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 634.82 g/mol, XLogP of 7.88, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69317538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).