N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide

C25H42N2O4 — CID 18890153

IUPACN-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
SMILESCCCCCCCOc1cc(C(NC(=O)CCCC)NC(=O)CCCC)ccc1OC
InChIInChI=1S/C25H42N2O4/c1-5-8-11-12-13-18-31-22-19-20(16-17-21(22)30-4)25(26-23(28)14-9-6-2)27-24(29)15-10-7-3/h16-17,19,25H,5-15,18H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyHWUSFQGQRDBGPE-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.66
Rot. Bonds17

About N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide

N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide (PubChem CID 18890153) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide.

Molecular Properties

Compound NameN-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
PubChem CID18890153
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC NameN-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
SMILESCCCCCCCOc1cc(C(NC(=O)CCCC)NC(=O)CCCC)ccc1OC
InChIInChI=1S/C25H42N2O4/c1-5-8-11-12-13-18-31-22-19-20(16-17-21(22)30-4)25(26-23(28)14-9-6-2)27-24(29)15-10-7-3/h16-17,19,25H,5-15,18H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyHWUSFQGQRDBGPE-UHFFFAOYSA-N
XLogP5.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.66
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-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
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
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159

Frequently Asked Questions

What is the IUPAC name of N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide?
The IUPAC name of N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide (CID 18890153) is N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide.
What is the SMILES notation for N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide?
The canonical SMILES for N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide is CCCCCCCOc1cc(C(NC(=O)CCCC)NC(=O)CCCC)ccc1OC.
What is the InChIKey of N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide?
The InChIKey is HWUSFQGQRDBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-5-8-11-12-13-18-31-22-19-20(16-17-21(22)30-4)25(26-23(28)14-9-6-2)27-24(29)15-10-7-3/h16-17,19,25H,5-15,18H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide?
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide has a molecular weight of 434.62 g/mol, XLogP of 5.66, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide is sourced from PubChem (CID 18890153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).