tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate

C16H24INO2 — CID 167461030

IUPACtert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-7-11-17)13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyYKAKPUJDBCABJT-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate

tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate (PubChem CID 167461030) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
PubChem CID167461030
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Nametert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCc1ccccc1
InChIInChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-7-11-17)13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyYKAKPUJDBCABJT-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.29
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 tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)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

tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
CID 156706633

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate (CID 167461030) is tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCCI)CCc1ccccc1.
What is the InChIKey of tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate?
The InChIKey is YKAKPUJDBCABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-7-11-17)13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3.
What are the key properties of tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate?
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate has a molecular weight of 389.28 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 167461030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).