3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide

C18H29NO4 — CID 123178430

IUPAC3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide
SMILESCCCCCCCNC(=O)CC(CO)Cc1ccc(O)cc1O
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-9-19-18(23)11-14(13-20)10-15-7-8-16(21)12-17(15)22/h7-8,12,14,20-22H,2-6,9-11,13H2,1H3,(H,19,23)
InChIKeyJONMFDYYKDGLEN-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.73
Rot. Bonds11

About 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide

3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide (PubChem CID 123178430) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide.

Molecular Properties

Compound Name3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide
PubChem CID123178430
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide
SMILESCCCCCCCNC(=O)CC(CO)Cc1ccc(O)cc1O
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-9-19-18(23)11-14(13-20)10-15-7-8-16(21)12-17(15)22/h7-8,12,14,20-22H,2-6,9-11,13H2,1H3,(H,19,23)
InChIKeyJONMFDYYKDGLEN-UHFFFAOYSA-N
XLogP2.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 123510341
N-butyl-2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanamide
CID 72704836
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
2-(2,5-dihydroxyphenyl)-N-[(E)-heptadec-8-enyl]acetamide
CID 11997099
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
CID 57158847
2-methoxypropyl 3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoate
CID 123401697
4-tricosylbenzene-1,3-diol
CID 101133990
1-(2,4-dihydroxyphenyl)undecan-2-one
CID 21116378
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide
CID 67928038

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide?
The IUPAC name of 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide (CID 123178430) is 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide.
What is the SMILES notation for 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide?
The canonical SMILES for 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide is CCCCCCCNC(=O)CC(CO)Cc1ccc(O)cc1O.
What is the InChIKey of 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide?
The InChIKey is JONMFDYYKDGLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-3-4-5-6-9-19-18(23)11-14(13-20)10-15-7-8-16(21)12-17(15)22/h7-8,12,14,20-22H,2-6,9-11,13H2,1H3,(H,19,23).
What are the key properties of 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide?
3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide has a molecular weight of 323.43 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxyphenyl)methyl]-N-heptyl-4-hydroxybutanamide is sourced from PubChem (CID 123178430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).