4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide

C27H31N3O5 — CID 55843425

IUPAC4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NCc2ccc(OCc3ccncc3)c(OC)c2)cc1
InChIInChI=1S/C27H31N3O5/c1-3-4-15-34-23-8-6-22(7-9-23)27(32)30-18-26(31)29-17-21-5-10-24(25(16-21)33-2)35-19-20-11-13-28-14-12-20/h5-14,16H,3-4,15,17-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQVUODXSJUJKHCK-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.89
Rot. Bonds13

About 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide

4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide (PubChem CID 55843425) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide
PubChem CID55843425
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NCc2ccc(OCc3ccncc3)c(OC)c2)cc1
InChIInChI=1S/C27H31N3O5/c1-3-4-15-34-23-8-6-22(7-9-23)27(32)30-18-26(31)29-17-21-5-10-24(25(16-21)33-2)35-19-20-11-13-28-14-12-20/h5-14,16H,3-4,15,17-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQVUODXSJUJKHCK-UHFFFAOYSA-N
XLogP3.89
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55745020
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
2-(4-chlorophenoxy)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
CID 47042624
N-[2-[(4-butoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]furan-3-carboxamide
CID 39970273
3-ethoxy-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55912136
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55845333
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-4-(methoxysulfamoyl)benzamide
CID 55843428
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 47042626
methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
4-butoxy-N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]benzamide
CID 7478451
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide (CID 55843425) is 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)NCc2ccc(OCc3ccncc3)c(OC)c2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is QVUODXSJUJKHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-4-15-34-23-8-6-22(7-9-23)27(32)30-18-26(31)29-17-21-5-10-24(25(16-21)33-2)35-19-20-11-13-28-14-12-20/h5-14,16H,3-4,15,17-19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 477.56 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55843425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).