tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate

C17H25IN2O3 — CID 177072985

IUPACtert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O3/c1-17(2,3)23-16(22)20-12-11-19-15(21)6-4-5-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKDUFXHRSRPQNBH-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.25
Rot. Bonds7

About tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate

tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate (PubChem CID 177072985) has the molecular formula C17H25IN2O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
PubChem CID177072985
Molecular FormulaC17H25IN2O3
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Nametert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O3/c1-17(2,3)23-16(22)20-12-11-19-15(21)6-4-5-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKDUFXHRSRPQNBH-UHFFFAOYSA-N
XLogP3.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]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-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
6-(4-iodophenyl)-N-[2-(methylamino)ethyl]hexanamide
CID 119500842
tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate
CID 177072974
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
N-(2-amino-2-methylpropyl)-5-(4-iodophenyl)pentanamide
CID 119630034
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
tert-butyl N-[2-(4-phosphanylbutanoylamino)ethyl]carbamate
CID 90445538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate (CID 177072985) is tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CCCc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate?
The InChIKey is KDUFXHRSRPQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN2O3/c1-17(2,3)23-16(22)20-12-11-19-15(21)6-4-5-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate?
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate has a molecular weight of 432.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate is sourced from PubChem (CID 177072985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).