1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide

C19H30IN3O2 — CID 110030557

IUPAC1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(C/N=C(\N)N(C)C3CC3)CCOCC2)cc1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-24-17-8-4-15(5-9-17)19(10-12-23-13-11-19)14-21-18(20)22(2)16-6-7-16;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,20,21);1H
InChIKeyFIFUVQGGBBMQES-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.16
Rot. Bonds6

About 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 110030557) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
PubChem CID110030557
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(C/N=C(\N)N(C)C3CC3)CCOCC2)cc1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-24-17-8-4-15(5-9-17)19(10-12-23-13-11-19)14-21-18(20)22(2)16-6-7-16;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,20,21);1H
InChIKeyFIFUVQGGBBMQES-UHFFFAOYSA-N
XLogP3.16
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030573
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
1-cyclopropyl-2-[(4-methoxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 110031738
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-cyclopropyl-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-methylguanidine;hydroiodide
CID 110031168
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 110030557) is 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide is CCOc1ccc(C2(C/N=C(\N)N(C)C3CC3)CCOCC2)cc1.I.
What is the InChIKey of 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is FIFUVQGGBBMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-24-17-8-4-15(5-9-17)19(10-12-23-13-11-19)14-21-18(20)22(2)16-6-7-16;/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,20,21);1H.
What are the key properties of 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).