2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide

C27H30N2O4 — CID 145473758

IUPAC2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
SMILESNC(=O)CCCCCC(OCc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H30N2O4/c28-26(30)18-9-3-8-17-25(27(31)29-22-12-4-1-5-13-22)32-20-21-11-10-16-24(19-21)33-23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25H,3,8-9,17-18,20H2,(H2,28,30)(H,29,31)
InChIKeyXUSHPRFBMRQNPF-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.44
Rot. Bonds13

About 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide

2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide (PubChem CID 145473758) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide.

Molecular Properties

Compound Name2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
PubChem CID145473758
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
SMILESNC(=O)CCCCCC(OCc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H30N2O4/c28-26(30)18-9-3-8-17-25(27(31)29-22-12-4-1-5-13-22)32-20-21-11-10-16-24(19-21)33-23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25H,3,8-9,17-18,20H2,(H2,28,30)(H,29,31)
InChIKeyXUSHPRFBMRQNPF-UHFFFAOYSA-N
XLogP5.44
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (7S)-8-anilino-7-[(4-methoxyphenyl)methoxy]-8-oxooctanoate
CID 68698621
2-[(3,5-dimethoxyphenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide;N'-hydroxy-2-[(3-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-phenyloctanediamide;N'-hydroxy-2-[(3-methoxyphenyl)methoxy]-N-phenyloctanediamide;N'-hydroxy-2-[(4-methylphenyl)methoxy]-N-phenyloctanediamide;N'-hydroxy-2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
CID 158147056
methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
CID 158766534
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylnonanediamide
CID 25066354
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylheptanediamide
CID 25065926
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
2-butoxy-N-phenyldodecanamide
CID 70626065
4-[(3-phenoxyphenyl)methylsulfonyl]butanamide
CID 70082556
methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
CID 59316182
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
2-[(3-methoxyphenyl)methoxy]dodecanoic acid
CID 67004671

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide?
The IUPAC name of 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide (CID 145473758) is 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide.
What is the SMILES notation for 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide?
The canonical SMILES for 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide is NC(=O)CCCCCC(OCc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide?
The InChIKey is XUSHPRFBMRQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c28-26(30)18-9-3-8-17-25(27(31)29-22-12-4-1-5-13-22)32-20-21-11-10-16-24(19-21)33-23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25H,3,8-9,17-18,20H2,(H2,28,30)(H,29,31).
What are the key properties of 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide?
2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide has a molecular weight of 446.55 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide is sourced from PubChem (CID 145473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).