hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride

C24H48ClN3O3 — CID 67492149

IUPAChexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)NCCN1CCCC1.Cl
InChIInChI=1S/C24H47N3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;/h2-22H2,1H3,(H2,25,26,28,29);1H
InChIKeyYYFVPVHKXKHMFK-UHFFFAOYSA-N
MW462.12 g/mol
LogP6.42
Rot. Bonds18

About hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride

hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride (PubChem CID 67492149) has the molecular formula C24H48ClN3O3 and a molecular weight of 462.12 g/mol. Its IUPAC name is hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride.

Molecular Properties

Compound Namehexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
PubChem CID67492149
Molecular FormulaC24H48ClN3O3
Molecular Weight462.12 g/mol
Exact Mass461.34
IUPAC Namehexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)NCCN1CCCC1.Cl
InChIInChI=1S/C24H47N3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;/h2-22H2,1H3,(H2,25,26,28,29);1H
InChIKeyYYFVPVHKXKHMFK-UHFFFAOYSA-N
XLogP6.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.12
LogP ≤ 56.42
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

1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307

Frequently Asked Questions

What is the IUPAC name of hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride?
The IUPAC name of hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride (CID 67492149) is hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride.
What is the SMILES notation for hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride?
The canonical SMILES for hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride is CCCCCCCCCCCCCCCCOC(=O)NC(=O)NCCN1CCCC1.Cl.
What is the InChIKey of hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride?
The InChIKey is YYFVPVHKXKHMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-24(29)26-23(28)25-18-21-27-19-15-16-20-27;/h2-22H2,1H3,(H2,25,26,28,29);1H.
What are the key properties of hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride?
hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride has a molecular weight of 462.12 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-(2-pyrrolidin-1-ylethylcarbamoyl)carbamate;hydrochloride is sourced from PubChem (CID 67492149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).