1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C18H31IN4O — CID 111158268

IUPAC1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(OCC2CC2)nc1)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-4-6-11-22(3)18(19-5-2)21-13-16-9-10-17(20-12-16)23-14-15-7-8-15;/h9-10,12,15H,4-8,11,13-14H2,1-3H3,(H,19,21);1H
InChIKeyNKIQPWYTPDFBFV-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.69
Rot. Bonds9

About 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158268) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158268
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(OCC2CC2)nc1)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-4-6-11-22(3)18(19-5-2)21-13-16-9-10-17(20-12-16)23-14-15-7-8-15;/h9-10,12,15H,4-8,11,13-14H2,1-3H3,(H,19,21);1H
InChIKeyNKIQPWYTPDFBFV-UHFFFAOYSA-N
XLogP3.69
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382855
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]guanidine
CID 111086403
1-tert-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965092
4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962746
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471720
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232155

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111158268) is 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccc(OCC2CC2)nc1)NCC.I.
What is the InChIKey of 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is NKIQPWYTPDFBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-6-11-22(3)18(19-5-2)21-13-16-9-10-17(20-12-16)23-14-15-7-8-15;/h9-10,12,15H,4-8,11,13-14H2,1-3H3,(H,19,21);1H.
What are the key properties of 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).