2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

C19H33IN4O2 — CID 111099163

IUPAC2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCN(C(C)C)C2CC2)cc1OC.I
InChIInChI=1S/C19H32N4O2.HI/c1-14(2)23(16-6-7-16)12-11-22-19(20)21-10-9-15-5-8-17(24-3)18(13-15)25-4;/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H3,20,21,22);1H
InChIKeyYSCALNVLJMIICW-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.64
Rot. Bonds10

About 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111099163) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111099163
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCN(C(C)C)C2CC2)cc1OC.I
InChIInChI=1S/C19H32N4O2.HI/c1-14(2)23(16-6-7-16)12-11-22-19(20)21-10-9-15-5-8-17(24-3)18(13-15)25-4;/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H3,20,21,22);1H
InChIKeyYSCALNVLJMIICW-UHFFFAOYSA-N
XLogP2.64
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111099163) is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCN(C(C)C)C2CC2)cc1OC.I.
What is the InChIKey of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is YSCALNVLJMIICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14(2)23(16-6-7-16)12-11-22-19(20)21-10-9-15-5-8-17(24-3)18(13-15)25-4;/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111099163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).