2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate

C34H67N5O4 — CID 18789449

IUPAC2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCC(NC(C)=O)CC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-33(41)39-27-22-31(37-30(2)40)29-32(39)23-28-43-34(42)36-25-21-26-38(3)4/h31-32H,5-29H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)
InChIKeyJPXDRABSUNMANJ-UHFFFAOYSA-N
MW609.94 g/mol
LogP6.99
Rot. Bonds25

About 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate

2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 18789449) has the molecular formula C34H67N5O4 and a molecular weight of 609.94 g/mol. Its IUPAC name is 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID18789449
Molecular FormulaC34H67N5O4
Molecular Weight609.94 g/mol
Exact Mass609.52
IUPAC Name2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCC(NC(C)=O)CC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-33(41)39-27-22-31(37-30(2)40)29-32(39)23-28-43-34(42)36-25-21-26-38(3)4/h31-32H,5-29H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)
InChIKeyJPXDRABSUNMANJ-UHFFFAOYSA-N
XLogP6.99
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
CID 18789453
octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
CID 18789378
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 18789458
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(2-hydroxypyrrolidin-1-yl)propyl]carbamate
CID 142636015
2-[1-[(4-butylphenyl)carbamoyl]piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
CID 54170141
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
CID 18789468
2-[2-[dimethylamino(formyl)amino]oxyethyl]-N-octadecylpiperidine-1-carboxamide
CID 57112037
2-hydroxyethyl N-[4-(dimethylamino)butyl]carbamate
CID 79348724
2-hydroxyethyl N-heptylcarbamate
CID 124705283
3-(dimethylamino)propyl 2-[2-(octadecylamino)ethyl]piperidine-1-carboxylate
CID 18789477
(2R)-1-[4-(dimethylamino)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922567
undecyl N-octylcarbamate
CID 168918698

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate (CID 18789449) is 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)N1CCC(NC(C)=O)CC1CCOC(=O)NCCCN(C)C.
What is the InChIKey of 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is JPXDRABSUNMANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-33(41)39-27-22-31(37-30(2)40)29-32(39)23-28-43-34(42)36-25-21-26-38(3)4/h31-32H,5-29H2,1-4H3,(H,35,41)(H,36,42)(H,37,40).
What are the key properties of 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 609.94 g/mol, XLogP of 6.99, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 18789449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).