N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide

C23H46N2O2 — CID 53427633

IUPACN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N2O2/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27)
InChIKeyDWIUBTKCNCCGOO-UHFFFAOYSA-N
MW382.63 g/mol
LogP5.06
Rot. Bonds19

About N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide

N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide (PubChem CID 53427633) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
PubChem CID53427633
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC NameN-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H46N2O2/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27)
InChIKeyDWIUBTKCNCCGOO-UHFFFAOYSA-N
XLogP5.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide (CID 53427633) is N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide is CCCCCCC(O)CC=CCCCCCCCC(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide?
The InChIKey is DWIUBTKCNCCGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2)3/h11,14,22,26H,4-10,12-13,15-21H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide?
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide has a molecular weight of 382.63 g/mol, XLogP of 5.06, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide is sourced from PubChem (CID 53427633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).