[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride

C33H55ClN4O3 — CID 23299396

IUPAC[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCn1ccnc1.Cl
InChIInChI=1S/C33H54N4O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37;/h17-18,21-22,25,27,29H,2-16,19-20,23-24,26,28H2,1H3,(H,35,38)(H,36,39);1H
InChIKeySBBQFQSKSRGTHD-UHFFFAOYSA-N
MW591.28 g/mol
LogP8.61
Rot. Bonds24

About [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride

[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride (PubChem CID 23299396) has the molecular formula C33H55ClN4O3 and a molecular weight of 591.28 g/mol. Its IUPAC name is [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride
PubChem CID23299396
Molecular FormulaC33H55ClN4O3
Molecular Weight591.28 g/mol
Exact Mass590.40
IUPAC Name[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCn1ccnc1.Cl
InChIInChI=1S/C33H54N4O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37;/h17-18,21-22,25,27,29H,2-16,19-20,23-24,26,28H2,1H3,(H,35,38)(H,36,39);1H
InChIKeySBBQFQSKSRGTHD-UHFFFAOYSA-N
XLogP8.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.28
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride?
The IUPAC name of [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride (CID 23299396) is [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride.
What is the SMILES notation for [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride?
The canonical SMILES for [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1COC(=O)NCCCn1ccnc1.Cl.
What is the InChIKey of [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride?
The InChIKey is SBBQFQSKSRGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N4O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-32(38)31-22-18-17-21-30(31)28-40-33(39)36-24-20-26-37-27-25-34-29-37;/h17-18,21-22,25,27,29H,2-16,19-20,23-24,26,28H2,1H3,(H,35,38)(H,36,39);1H.
What are the key properties of [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride?
[2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride has a molecular weight of 591.28 g/mol, XLogP of 8.61, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyl)phenyl]methyl N-(3-imidazol-1-ylpropyl)carbamate;hydrochloride is sourced from PubChem (CID 23299396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).