tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

C21H44IN5O2 — CID 111019380

IUPACtert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCN(C(=O)OC(C)(C)C)C(C)C)CC1.I
InChIInChI=1S/C21H43N5O2.HI/c1-8-13-25-15-10-18(11-16-25)24-19(22-7)23-12-9-14-26(17(2)3)20(27)28-21(4,5)6;/h17-18H,8-16H2,1-7H3,(H2,22,23,24);1H
InChIKeyCAFMQUDJIJACPN-UHFFFAOYSA-N
MW525.52 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (PubChem CID 111019380) has the molecular formula C21H44IN5O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
PubChem CID111019380
Molecular FormulaC21H44IN5O2
Molecular Weight525.52 g/mol
Exact Mass525.25
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCN(C(=O)OC(C)(C)C)C(C)C)CC1.I
InChIInChI=1S/C21H43N5O2.HI/c1-8-13-25-15-10-18(11-16-25)24-19(22-7)23-12-9-14-26(17(2)3)20(27)28-21(4,5)6;/h17-18H,8-16H2,1-7H3,(H2,22,23,24);1H
InChIKeyCAFMQUDJIJACPN-UHFFFAOYSA-N
XLogP3.68
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;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

tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771799
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019040
tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395743
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394290
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (CID 111019380) is tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is CCCN1CCC(N/C(=N/C)NCCCN(C(=O)OC(C)(C)C)C(C)C)CC1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The InChIKey is CAFMQUDJIJACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2.HI/c1-8-13-25-15-10-18(11-16-25)24-19(22-7)23-12-9-14-26(17(2)3)20(27)28-21(4,5)6;/h17-18H,8-16H2,1-7H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is sourced from PubChem (CID 111019380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).