2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide

C27H38N2O3 — CID 127032160

IUPAC2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide
SMILESCC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C27H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)28-22-23-29-27(32)24-19-17-18-20-25(24)30/h3-10,17-20,30H,2,11-16,21-23H2,1H3,(H,28,31)(H,29,32)/b4-3-,6-5+,8-7+,10-9-
InChIKeyDUDAAQICZZHHQJ-ZSCYQOFPSA-N
MW438.61 g/mol
LogP5.60
Rot. Bonds16

About 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide

2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide (PubChem CID 127032160) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide
PubChem CID127032160
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide
SMILESCC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C27H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)28-22-23-29-27(32)24-19-17-18-20-25(24)30/h3-10,17-20,30H,2,11-16,21-23H2,1H3,(H,28,31)(H,29,32)/b4-3-,6-5+,8-7+,10-9-
InChIKeyDUDAAQICZZHHQJ-ZSCYQOFPSA-N
XLogP5.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide with MolForge

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Related Compounds

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CID 167022462
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CID 71257077
2-hydroxy-N-[2-(3-methoxypropanoylamino)ethyl]benzamide
CID 108540071
N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
CID 71257043
2-hydroxy-N-(10-oxoundecyl)benzamide
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N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethylsulfanyl]ethyl]-2-hydroxybenzamide
CID 59409974
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CID 173066251
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
2-hydroxy-N-[2-[2-[2-[(2-hydroxybenzoyl)amino]ethylamino]ethylamino]ethyl]benzamide
CID 101177175
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
CID 77473422

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide?
The IUPAC name of 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide (CID 127032160) is 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide is CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)NCCNC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide?
The InChIKey is DUDAAQICZZHHQJ-ZSCYQOFPSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)28-22-23-29-27(32)24-19-17-18-20-25(24)30/h3-10,17-20,30H,2,11-16,21-23H2,1H3,(H,28,31)(H,29,32)/b4-3-,6-5+,8-7+,10-9-.
What are the key properties of 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide?
2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide has a molecular weight of 438.61 g/mol, XLogP of 5.60, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide is sourced from PubChem (CID 127032160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).