[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate

C33H59N3O3 — CID 18520292

IUPAC[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OC(=O)NCCCN(C)C
InChIInChI=1S/C33H59N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-34-32(37)26-25-30-23-19-20-24-31(30)39-33(38)35-28-22-29-36(2)3/h19-20,23-24H,4-18,21-22,25-29H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyQCGGLDZWNKZZKV-UHFFFAOYSA-N
MW545.85 g/mol
LogP8.04
Rot. Bonds25

About [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate

[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate (PubChem CID 18520292) has the molecular formula C33H59N3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
PubChem CID18520292
Molecular FormulaC33H59N3O3
Molecular Weight545.85 g/mol
Exact Mass545.46
IUPAC Name[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OC(=O)NCCCN(C)C
InChIInChI=1S/C33H59N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-34-32(37)26-25-30-23-19-20-24-31(30)39-33(38)35-28-22-29-36(2)3/h19-20,23-24H,4-18,21-22,25-29H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyQCGGLDZWNKZZKV-UHFFFAOYSA-N
XLogP8.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
CID 163824215
3-(2-ethoxyphenyl)-N-pentylpropanamide
CID 78805290
3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
CID 18520271
N-(4-hydroxybutyl)-3-(2-methoxyphenyl)propanamide
CID 106843312
[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate
CID 20719038
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
CID 141007454
3-(2-fluorophenyl)-N-pentylpropanamide
CID 94133753
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185

Frequently Asked Questions

What is the IUPAC name of [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate (CID 18520292) is [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)CCc1ccccc1OC(=O)NCCCN(C)C.
What is the InChIKey of [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is QCGGLDZWNKZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-34-32(37)26-25-30-23-19-20-24-31(30)39-33(38)35-28-22-29-36(2)3/h19-20,23-24H,4-18,21-22,25-29H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 545.85 g/mol, XLogP of 8.04, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 18520292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).