N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

C14H27IN4O2 — CID 111752321

IUPACN-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\CC1CCCO1)NCCCNC(=O)C1CCC1
InChIInChI=1S/C14H26N4O2.HI/c15-14(18-10-12-6-2-9-20-12)17-8-3-7-16-13(19)11-4-1-5-11;/h11-12H,1-10H2,(H,16,19)(H3,15,17,18);1H
InChIKeyIMLDXSLTSUAGJQ-UHFFFAOYSA-N
MW410.30 g/mol
LogP0.99
Rot. Bonds7

About N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111752321) has the molecular formula C14H27IN4O2 and a molecular weight of 410.30 g/mol. Its IUPAC name is N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111752321
Molecular FormulaC14H27IN4O2
Molecular Weight410.30 g/mol
Exact Mass410.12
IUPAC NameN-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\CC1CCCO1)NCCCNC(=O)C1CCC1
InChIInChI=1S/C14H26N4O2.HI/c15-14(18-10-12-6-2-9-20-12)17-8-3-7-16-13(19)11-4-1-5-11;/h11-12H,1-10H2,(H,16,19)(H3,15,17,18);1H
InChIKeyIMLDXSLTSUAGJQ-UHFFFAOYSA-N
XLogP0.99
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110915259
2-(cyclobutylmethyl)-1-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111036029
1-(3-morpholin-4-yl-3-oxopropyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119118044
N-cyclohexyl-3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110917892
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
N-[3-[(N'-propylcarbamimidoyl)amino]propyl]cyclobutanecarboxamide
CID 111752274
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011
1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 120973129
1-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913905
2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 110916851
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (CID 111752321) is N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is I.N/C(=N\CC1CCCO1)NCCCNC(=O)C1CCC1.
What is the InChIKey of N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is IMLDXSLTSUAGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2.HI/c15-14(18-10-12-6-2-9-20-12)17-8-3-7-16-13(19)11-4-1-5-11;/h11-12H,1-10H2,(H,16,19)(H3,15,17,18);1H.
What are the key properties of N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 410.30 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111752321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).