[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate

C29H51N3O3 — CID 23299368

IUPAC[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCN
InChIInChI=1S/C29H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,20-21H,2-16,19,22-25,30H2,1H3,(H,31,33)(H,32,34)
InChIKeyGEDSJJVNWPNVNE-UHFFFAOYSA-N
MW489.75 g/mol
LogP6.86
Rot. Bonds22

About [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate

[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate (PubChem CID 23299368) has the molecular formula C29H51N3O3 and a molecular weight of 489.75 g/mol. Its IUPAC name is [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
PubChem CID23299368
Molecular FormulaC29H51N3O3
Molecular Weight489.75 g/mol
Exact Mass489.39
IUPAC Name[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCN
InChIInChI=1S/C29H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,20-21H,2-16,19,22-25,30H2,1H3,(H,31,33)(H,32,34)
InChIKeyGEDSJJVNWPNVNE-UHFFFAOYSA-N
XLogP6.86
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 56.86
H-Bond Donors ≤ 53
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-[3-(dibenzylamino)propyl]carbamate
CID 70150993
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
N-(2-aminoethyl)-2-hexoxybenzamide
CID 90319052
N-hexyl-2-methylbenzamide
CID 3017102
2-amino-N-dodecylbenzamide
CID 54099396
N-(6-aminohexyl)-2-dodecoxybenzamide
CID 10319064
[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
CID 139843187
[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate
CID 23299345
3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 140982498
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-chloro-N-undecylbenzamide
CID 3373978
2-(octacosylcarbamoyl)benzoic acid
CID 175036056

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate?
The IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate (CID 23299368) is [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate.
What is the SMILES notation for [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate?
The canonical SMILES for [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCN.
What is the InChIKey of [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate?
The InChIKey is GEDSJJVNWPNVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31-28(33)27-21-18-17-20-26(27)25-35-29(34)32-24-22-30/h17-18,20-21H,2-16,19,22-25,30H2,1H3,(H,31,33)(H,32,34).
What are the key properties of [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate?
[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate has a molecular weight of 489.75 g/mol, XLogP of 6.86, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 23299368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).