tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C20H39IN6O2 — CID 109412374

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H38N6O2.HI/c1-16(2)17(24-19(27)28-20(3,4)5)10-15-25(7)18(21-6)22-11-8-13-26-14-9-12-23-26;/h9,12,14,16-17H,8,10-11,13,15H2,1-7H3,(H,21,22)(H,24,27);1H
InChIKeyISDSIOSPWUOJBW-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.34
Rot. Bonds9

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412374) has the molecular formula C20H39IN6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
PubChem CID109412374
Molecular FormulaC20H39IN6O2
Molecular Weight522.48 g/mol
Exact Mass522.22
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H38N6O2.HI/c1-16(2)17(24-19(27)28-20(3,4)5)10-15-25(7)18(21-6)22-11-8-13-26-14-9-12-23-26;/h9,12,14,16-17H,8,10-11,13,15H2,1-7H3,(H,21,22)(H,24,27);1H
InChIKeyISDSIOSPWUOJBW-UHFFFAOYSA-N
XLogP3.34
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]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

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412934
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964
tert-butyl N-[1-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412090
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412774
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412151
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413250
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412106
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412261
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412374) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(/NCCCn1cccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is ISDSIOSPWUOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2.HI/c1-16(2)17(24-19(27)28-20(3,4)5)10-15-25(7)18(21-6)22-11-8-13-26-14-9-12-23-26;/h9,12,14,16-17H,8,10-11,13,15H2,1-7H3,(H,21,22)(H,24,27);1H.
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).