N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide

C24H40N2O4 — CID 5258983

IUPACN-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
SMILESCCCCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C24H40N2O4/c1-7-8-9-10-13-30-20-12-11-19(16-21(20)29-6)24(25-22(27)14-17(2)3)26-23(28)15-18(4)5/h11-12,16-18,24H,7-10,13-15H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyDFSGSNBWYLOCDX-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.98
Rot. Bonds14

About N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide

N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide (PubChem CID 5258983) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
PubChem CID5258983
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC NameN-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
SMILESCCCCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C24H40N2O4/c1-7-8-9-10-13-30-20-12-11-19(16-21(20)29-6)24(25-22(27)14-17(2)3)26-23(28)15-18(4)5/h11-12,16-18,24H,7-10,13-15H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyDFSGSNBWYLOCDX-UHFFFAOYSA-N
XLogP4.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
N-[(3-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[(3-methoxy-4-pentoxyphenyl)-[(3-methylbenzoyl)amino]methyl]-3-methylbenzamide
CID 5245031
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The IUPAC name of N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide (CID 5258983) is N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide is CCCCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The InChIKey is DFSGSNBWYLOCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-7-8-9-10-13-30-20-12-11-19(16-21(20)29-6)24(25-22(27)14-17(2)3)26-23(28)15-18(4)5/h11-12,16-18,24H,7-10,13-15H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide has a molecular weight of 420.59 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide is sourced from PubChem (CID 5258983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).