1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide

C16H26Cl2IN5O — CID 111391438

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCNc1ncc(Cl)cc1Cl.I
InChIInChI=1S/C16H25Cl2N5O.HI/c1-19-16(21-5-2-8-24-11-12-3-4-12)22-7-6-20-15-14(18)9-13(17)10-23-15;/h9-10,12H,2-8,11H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyYRNDOHXBJDURHI-UHFFFAOYSA-N
MW502.23 g/mol
LogP3.40
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111391438) has the molecular formula C16H26Cl2IN5O and a molecular weight of 502.23 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111391438
Molecular FormulaC16H26Cl2IN5O
Molecular Weight502.23 g/mol
Exact Mass501.06
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCNc1ncc(Cl)cc1Cl.I
InChIInChI=1S/C16H25Cl2N5O.HI/c1-19-16(21-5-2-8-24-11-12-3-4-12)22-7-6-20-15-14(18)9-13(17)10-23-15;/h9-10,12H,2-8,11H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyYRNDOHXBJDURHI-UHFFFAOYSA-N
XLogP3.40
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.23
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111197715
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-benzyl-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110953157
1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111392769
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969023
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644108
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839776
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111391438) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCNc1ncc(Cl)cc1Cl.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YRNDOHXBJDURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N5O.HI/c1-19-16(21-5-2-8-24-11-12-3-4-12)22-7-6-20-15-14(18)9-13(17)10-23-15;/h9-10,12H,2-8,11H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.23 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111391438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).