1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H41IN4O2 — CID 111642585

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C21H40N4O2.HI/c1-2-22-21(23-10-3-13-27-17-19-8-14-26-15-9-19)24-11-12-25(20-6-7-20)16-18-4-5-18;/h18-20H,2-17H2,1H3,(H2,22,23,24);1H
InChIKeyLWSAHGANYPNALN-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.87
Rot. Bonds13

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642585) has the molecular formula C21H41IN4O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642585
Molecular FormulaC21H41IN4O2
Molecular Weight508.49 g/mol
Exact Mass508.23
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C21H40N4O2.HI/c1-2-22-21(23-10-3-13-27-17-19-8-14-26-15-9-19)24-11-12-25(20-6-7-20)16-18-4-5-18;/h18-20H,2-17H2,1H3,(H2,22,23,24);1H
InChIKeyLWSAHGANYPNALN-UHFFFAOYSA-N
XLogP2.87
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 52.87
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'}

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Related Compounds

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642588
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111643027
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-[3-[cyclohexyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642233
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111392380
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642585) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCN(CC1CC1)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LWSAHGANYPNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2.HI/c1-2-22-21(23-10-3-13-27-17-19-8-14-26-15-9-19)24-11-12-25(20-6-7-20)16-18-4-5-18;/h18-20H,2-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 508.49 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).