N-(hydroxymethyl)-3-tridec-1-enylbenzamide

C21H33NO2 — CID 57068829

IUPACN-(hydroxymethyl)-3-tridec-1-enylbenzamide
SMILESCCCCCCCCCCCC=Cc1cccc(C(=O)NCO)c1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-20(17-19)21(24)22-18-23/h12-17,23H,2-11,18H2,1H3,(H,22,24)
InChIKeyBIGOFYYPEJEOJG-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.30
Rot. Bonds13

About N-(hydroxymethyl)-3-tridec-1-enylbenzamide

N-(hydroxymethyl)-3-tridec-1-enylbenzamide (PubChem CID 57068829) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-(hydroxymethyl)-3-tridec-1-enylbenzamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-3-tridec-1-enylbenzamide
PubChem CID57068829
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC NameN-(hydroxymethyl)-3-tridec-1-enylbenzamide
SMILESCCCCCCCCCCCC=Cc1cccc(C(=O)NCO)c1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-20(17-19)21(24)22-18-23/h12-17,23H,2-11,18H2,1H3,(H,22,24)
InChIKeyBIGOFYYPEJEOJG-UHFFFAOYSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
[3-[(E)-oct-1-enyl]phenyl]methanol
CID 11298937
2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
N-ethyl-3-[(Z)-6-oxo-6-pyrrolidin-1-ylhex-1-enyl]benzamide
CID 138465508
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
CID 141454583
oct-1-enylbenzene;phosphoric acid
CID 159316508
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932

Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-3-tridec-1-enylbenzamide?
The IUPAC name of N-(hydroxymethyl)-3-tridec-1-enylbenzamide (CID 57068829) is N-(hydroxymethyl)-3-tridec-1-enylbenzamide.
What is the SMILES notation for N-(hydroxymethyl)-3-tridec-1-enylbenzamide?
The canonical SMILES for N-(hydroxymethyl)-3-tridec-1-enylbenzamide is CCCCCCCCCCCC=Cc1cccc(C(=O)NCO)c1.
What is the InChIKey of N-(hydroxymethyl)-3-tridec-1-enylbenzamide?
The InChIKey is BIGOFYYPEJEOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-20(17-19)21(24)22-18-23/h12-17,23H,2-11,18H2,1H3,(H,22,24).
What are the key properties of N-(hydroxymethyl)-3-tridec-1-enylbenzamide?
N-(hydroxymethyl)-3-tridec-1-enylbenzamide has a molecular weight of 331.50 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-3-tridec-1-enylbenzamide is sourced from PubChem (CID 57068829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).