1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H31IN4O — CID 111215654

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(22-13-16-5-3-4-6-18(16)24-2)21-11-12-23(17-9-10-17)14-15-7-8-15;/h3-6,15,17H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBTGLLCKSRDWQCN-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.85
Rot. Bonds9

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111215654) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111215654
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(22-13-16-5-3-4-6-18(16)24-2)21-11-12-23(17-9-10-17)14-15-7-8-15;/h3-6,15,17H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBTGLLCKSRDWQCN-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864710
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374643
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374642
1-[2-(cyclopropylmethoxy)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763146
tert-butyl N-cyclopropyl-N-[2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111216077
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970488
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006245
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848387
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109444489
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111838400
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111215654) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BTGLLCKSRDWQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-20-19(22-13-16-5-3-4-6-18(16)24-2)21-11-12-23(17-9-10-17)14-15-7-8-15;/h3-6,15,17H,7-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111215654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).