N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide

C27H30N2O4 — CID 46533483

IUPACN-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
SMILESCOc1ccc(OCCCC(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-20(22-11-7-12-23(19-22)28-27(31)21-9-5-4-6-10-21)29(2)26(30)13-8-18-33-25-16-14-24(32-3)15-17-25/h4-7,9-12,14-17,19-20H,8,13,18H2,1-3H3,(H,28,31)
InChIKeyMBIJVNIGKWNCHF-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.33
Rot. Bonds10

About N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide

N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide (PubChem CID 46533483) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
PubChem CID46533483
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
SMILESCOc1ccc(OCCCC(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-20(22-11-7-12-23(19-22)28-27(31)21-9-5-4-6-10-21)29(2)26(30)13-8-18-33-25-16-14-24(32-3)15-17-25/h4-7,9-12,14-17,19-20H,8,13,18H2,1-3H3,(H,28,31)
InChIKeyMBIJVNIGKWNCHF-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.33
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

N-[3-[(1S)-1-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]phenyl]benzamide
CID 51727122
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-phenoxypropanamide
CID 75869937
N-[3-[1-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]ethyl]phenyl]benzamide
CID 46514639
4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[3-[1-[[2-(3-fluorophenyl)acetyl]-methylamino]ethyl]phenyl]benzamide
CID 46537955
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methoxy-N,4-dimethylbenzamide
CID 31870263
N-[3-[(1R)-1-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]phenyl]benzamide
CID 34215372
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
N-[3-[(1R)-1-[cyclopentylmethylcarbamoyl(methyl)amino]ethyl]phenyl]benzamide
CID 94122244
N-[3-[(1S)-1-[cyclopentanecarbonyl(methyl)amino]ethyl]phenyl]benzamide
CID 51930710
4-ethoxy-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841380

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide (CID 46533483) is N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide is COc1ccc(OCCCC(=O)N(C)C(C)c2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide?
The InChIKey is MBIJVNIGKWNCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-20(22-11-7-12-23(19-22)28-27(31)21-9-5-4-6-10-21)29(2)26(30)13-8-18-33-25-16-14-24(32-3)15-17-25/h4-7,9-12,14-17,19-20H,8,13,18H2,1-3H3,(H,28,31).
What are the key properties of N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide?
N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide has a molecular weight of 446.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46533483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).