tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H36IN5O3 — CID 111558810

IUPACtert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-23-20(25-13-14-26-21(29)30-22(2,3)4)24-12-8-11-19(28)27-15-17-9-6-7-10-18(17)16-27;/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyOCTYKJKHFMWTLA-UHFFFAOYSA-N
MW545.47 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111558810) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111558810
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Nametert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-23-20(25-13-14-26-21(29)30-22(2,3)4)24-12-8-11-19(28)27-15-17-9-6-7-10-18(17)16-27;/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,26,29)(H2,23,24,25);1H
InChIKeyOCTYKJKHFMWTLA-UHFFFAOYSA-N
XLogP3.01
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide 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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111558810) is tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is OCTYKJKHFMWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-5-23-20(25-13-14-26-21(29)30-22(2,3)4)24-12-8-11-19(28)27-15-17-9-6-7-10-18(17)16-27;/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,26,29)(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111558810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).