N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C13H25IN4O2 — CID 111138286

IUPACN-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CC1)NCC1CCCO1.I
InChIInChI=1S/C13H24N4O2.HI/c1-14-13(17-9-11-3-2-8-19-11)16-7-6-15-12(18)10-4-5-10;/h10-11H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H
InChIKeyLYYZRBBWAXOSLV-UHFFFAOYSA-N
MW396.27 g/mol
LogP0.47
Rot. Bonds6

About N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111138286) has the molecular formula C13H25IN4O2 and a molecular weight of 396.27 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111138286
Molecular FormulaC13H25IN4O2
Molecular Weight396.27 g/mol
Exact Mass396.10
IUPAC NameN-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CC1)NCC1CCCO1.I
InChIInChI=1S/C13H24N4O2.HI/c1-14-13(17-9-11-3-2-8-19-11)16-7-6-15-12(18)10-4-5-10;/h10-11H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H
InChIKeyLYYZRBBWAXOSLV-UHFFFAOYSA-N
XLogP0.47
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 50.47
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

N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111139440
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111500018
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111138286) is N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is C/N=C(\NCCNC(=O)C1CC1)NCC1CCCO1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is LYYZRBBWAXOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.HI/c1-14-13(17-9-11-3-2-8-19-11)16-7-6-15-12(18)10-4-5-10;/h10-11H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 396.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111138286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).