[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate

C44H65N3O3 — CID 70150993

IUPAC[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C44H65N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-45-43(48)42-32-24-23-31-41(42)38-50-44(49)46-34-26-35-47(36-39-27-19-17-20-28-39)37-40-29-21-18-22-30-40/h17-24,27-32H,2-16,25-26,33-38H2,1H3,(H,45,48)(H,46,49)
InChIKeyLFWKVUOLADXOKT-UHFFFAOYSA-N
MW684.02 g/mol
LogP11.00
Rot. Bonds28

About [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate

[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate (PubChem CID 70150993) has the molecular formula C44H65N3O3 and a molecular weight of 684.02 g/mol. Its IUPAC name is [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate.

Molecular Properties

Compound Name[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
PubChem CID70150993
Molecular FormulaC44H65N3O3
Molecular Weight684.02 g/mol
Exact Mass683.50
IUPAC Name[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C44H65N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-45-43(48)42-32-24-23-31-41(42)38-50-44(49)46-34-26-35-47(36-39-27-19-17-20-28-39)37-40-29-21-18-22-30-40/h17-24,27-32H,2-16,25-26,33-38H2,1H3,(H,45,48)(H,46,49)
InChIKeyLFWKVUOLADXOKT-UHFFFAOYSA-N
XLogP11.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.02
LogP ≤ 511.00
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

[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
CID 23299368
2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
CID 173355832
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
CID 23625663
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
benzyl N-[4-[benzyl-[3-(phenoxycarbonyl(15N)amino)propyl](15N)amino](1,4-13C2)butyl]carbamate
CID 10696527
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 140982498
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate?
The IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate (CID 70150993) is [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate.
What is the SMILES notation for [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate?
The canonical SMILES for [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate?
The InChIKey is LFWKVUOLADXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-33-45-43(48)42-32-24-23-31-41(42)38-50-44(49)46-34-26-35-47(36-39-27-19-17-20-28-39)37-40-29-21-18-22-30-40/h17-24,27-32H,2-16,25-26,33-38H2,1H3,(H,45,48)(H,46,49).
What are the key properties of [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate?
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate has a molecular weight of 684.02 g/mol, XLogP of 11.00, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate is sourced from PubChem (CID 70150993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).