1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C18H32IN5O — CID 111392144

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCCCOCC1CC1.I
InChIInChI=1S/C18H31N5O.HI/c1-4-19-18(21-11-6-12-24-14-15-8-9-15)22-13-16-7-5-10-20-17(16)23(2)3;/h5,7,10,15H,4,6,8-9,11-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyJEMLLDPMPOBRSW-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.64
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111392144) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111392144
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCCCOCC1CC1.I
InChIInChI=1S/C18H31N5O.HI/c1-4-19-18(21-11-6-12-24-14-15-8-9-15)22-13-16-7-5-10-20-17(16)23(2)3;/h5,7,10,15H,4,6,8-9,11-14H2,1-3H3,(H2,19,21,22);1H
InChIKeyJEMLLDPMPOBRSW-UHFFFAOYSA-N
XLogP2.64
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.64
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

1-[3-(cyclopropylmethoxy)propyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111390609
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869087
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644707
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410504
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111390541
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370938
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111393334
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111644354
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255720

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111392144) is 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JEMLLDPMPOBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-4-19-18(21-11-6-12-24-14-15-8-9-15)22-13-16-7-5-10-20-17(16)23(2)3;/h5,7,10,15H,4,6,8-9,11-14H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 461.39 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 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111392144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).