2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C19H35IN4O2 — CID 111236308

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC(C)COC.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-20-19(22-16(2)15-24-5)21-14-17-8-10-18(11-9-17)25-13-7-12-23(3)4;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyLODQGRNFZQRRQU-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.73
Rot. Bonds11

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111236308) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111236308
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC(C)COC.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-20-19(22-16(2)15-24-5)21-14-17-8-10-18(11-9-17)25-13-7-12-23(3)4;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyLODQGRNFZQRRQU-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.73
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

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123871
2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706656
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237690
4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111235117
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111236308) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC(C)COC.I.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is LODQGRNFZQRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-6-20-19(22-16(2)15-24-5)21-14-17-8-10-18(11-9-17)25-13-7-12-23(3)4;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111236308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).