1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C20H36IN5O — CID 111391000

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCCCOCC1CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-4-21-20(22-12-7-13-26-16-17-8-9-17)24-15-18-10-11-19(23-14-18)25(5-2)6-3;/h10-11,14,17H,4-9,12-13,15-16H2,1-3H3,(H2,21,22,24);1H
InChIKeyZOWKOSLAQNVPIG-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.42
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111391000) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111391000
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCCCOCC1CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-4-21-20(22-12-7-13-26-16-17-8-9-17)24-15-18-10-11-19(23-14-18)25(5-2)6-3;/h10-11,14,17H,4-9,12-13,15-16H2,1-3H3,(H2,21,22,24);1H
InChIKeyZOWKOSLAQNVPIG-UHFFFAOYSA-N
XLogP3.42
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.42
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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407673
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404508
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111392863
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111393186
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111391016
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925665
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111391000) is 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZOWKOSLAQNVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-4-21-20(22-12-7-13-26-16-17-8-9-17)24-15-18-10-11-19(23-14-18)25(5-2)6-3;/h10-11,14,17H,4-9,12-13,15-16H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 3.42, 12 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-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).