N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide

C22H35NO3 — CID 123989085

IUPACN-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide
SMILESCCCCCC1OC1CCCCC=CC=CC=CC=CC(=O)NCCO
InChIInChI=1S/C22H35NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4-7,9,11,14,17,20-21,24H,2-3,8,10,12-13,15-16,18-19H2,1H3,(H,23,25)
InChIKeyNRGVBWFEKVZSRC-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.23
Rot. Bonds15

About N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide

N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide (PubChem CID 123989085) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide
PubChem CID123989085
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC NameN-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide
SMILESCCCCCC1OC1CCCCC=CC=CC=CC=CC(=O)NCCO
InChIInChI=1S/C22H35NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4-7,9,11,14,17,20-21,24H,2-3,8,10,12-13,15-16,18-19H2,1H3,(H,23,25)
InChIKeyNRGVBWFEKVZSRC-UHFFFAOYSA-N
XLogP4.23
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-N-(2-hydroxyethyl)icosa-2,4-dienamide
CID 21158622
(2E,4Z,6E,8Z)-N-(2-hydroxyethyl)-17-methyldocosa-2,4,6,8-tetraenamide
CID 21158641
(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
CID 87347031
1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate
CID 53442610
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
2-pentadeca-10,12,14-trienyl-3-pentyloxirane
CID 90702602
(2E,4Z)-N-methyldeca-2,4-dienamide
CID 87311130
(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride
CID 90343148
(2E,4E,10E)-N-(2-methylpropyl)hexadeca-2,4,10-trienamide
CID 91697623
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide?
The IUPAC name of N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide (CID 123989085) is N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide.
What is the SMILES notation for N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide?
The canonical SMILES for N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide is CCCCCC1OC1CCCCC=CC=CC=CC=CC(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide?
The InChIKey is NRGVBWFEKVZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4-7,9,11,14,17,20-21,24H,2-3,8,10,12-13,15-16,18-19H2,1H3,(H,23,25).
What are the key properties of N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide?
N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide has a molecular weight of 361.53 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide is sourced from PubChem (CID 123989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).