N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C19H31IN4O3 — CID 110052215

IUPACN-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESI.O=C(NCCN/C(=N/CC1CCCCO1)NCCc1ccco1)C1CC1
InChIInChI=1S/C19H30N4O3.HI/c24-18(15-6-7-15)20-10-11-22-19(21-9-8-16-5-3-13-25-16)23-14-17-4-1-2-12-26-17;/h3,5,13,15,17H,1-2,4,6-12,14H2,(H,20,24)(H2,21,22,23);1H
InChIKeyDTHWKIKVDZLWDT-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.07
Rot. Bonds9

About N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 110052215) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID110052215
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC NameN-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESI.O=C(NCCN/C(=N/CC1CCCCO1)NCCc1ccco1)C1CC1
InChIInChI=1S/C19H30N4O3.HI/c24-18(15-6-7-15)20-10-11-22-19(21-9-8-16-5-3-13-25-16)23-14-17-4-1-2-12-26-17;/h3,5,13,15,17H,1-2,4,6-12,14H2,(H,20,24)(H2,21,22,23);1H
InChIKeyDTHWKIKVDZLWDT-UHFFFAOYSA-N
XLogP2.07
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.07
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'}

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Related Compounds

N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 110051527
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056783
3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 110052222
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 110052215) is N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is I.O=C(NCCN/C(=N/CC1CCCCO1)NCCc1ccco1)C1CC1.
What is the InChIKey of N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is DTHWKIKVDZLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c24-18(15-6-7-15)20-10-11-22-19(21-9-8-16-5-3-13-25-16)23-14-17-4-1-2-12-26-17;/h3,5,13,15,17H,1-2,4,6-12,14H2,(H,20,24)(H2,21,22,23);1H.
What are the key properties of N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 110052215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).