benzyl N-ethyl-N-(3-iodopropyl)carbamate

C13H18INO2 — CID 18332315

IUPACbenzyl N-ethyl-N-(3-iodopropyl)carbamate
SMILESCCN(CCCI)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18INO2/c1-2-15(10-6-9-14)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyRBLITUJXFKHHDF-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.47
Rot. Bonds6

About benzyl N-ethyl-N-(3-iodopropyl)carbamate

benzyl N-ethyl-N-(3-iodopropyl)carbamate (PubChem CID 18332315) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is benzyl N-ethyl-N-(3-iodopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-(3-iodopropyl)carbamate
PubChem CID18332315
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Namebenzyl N-ethyl-N-(3-iodopropyl)carbamate
SMILESCCN(CCCI)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18INO2/c1-2-15(10-6-9-14)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyRBLITUJXFKHHDF-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-ethyl-N-(3-iodopropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 46884035
benzyl N-(3-aminopropyl)carbamate hydrochloride
CID 13196227
benzyl N-(prop-2-en-1-yl)carbamate
CID 562279
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate
CID 2776275
Benzyl 3-oxoazetidine-1-carboxylate
CID 10632047
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
benzyl N-(2-methylpropyl)carbamate
CID 14568365
Benzyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 15637681
Benzyl 4-cyanopiperidine-1-carboxylate
CID 22028286
Benzyl 4-aminobutyl(3-aminopropyl)carbamate
CID 389610

Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-(3-iodopropyl)carbamate?
The IUPAC name of benzyl N-ethyl-N-(3-iodopropyl)carbamate (CID 18332315) is benzyl N-ethyl-N-(3-iodopropyl)carbamate.
What is the SMILES notation for benzyl N-ethyl-N-(3-iodopropyl)carbamate?
The canonical SMILES for benzyl N-ethyl-N-(3-iodopropyl)carbamate is CCN(CCCI)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-ethyl-N-(3-iodopropyl)carbamate?
The InChIKey is RBLITUJXFKHHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-2-15(10-6-9-14)13(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of benzyl N-ethyl-N-(3-iodopropyl)carbamate?
benzyl N-ethyl-N-(3-iodopropyl)carbamate has a molecular weight of 347.20 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-(3-iodopropyl)carbamate is sourced from PubChem (CID 18332315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).