1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C19H31IN4O — CID 111256484

IUPAC1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-14-3-8-17(9-4-14)23-19(20-2)22-12-16-7-10-18(21-11-16)24-13-15-5-6-15;/h7,10-11,14-15,17H,3-6,8-9,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyBHRVWALHPCLHTM-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.73
Rot. Bonds6

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256484) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256484
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-14-3-8-17(9-4-14)23-19(20-2)22-12-16-7-10-18(21-11-16)24-13-15-5-6-15;/h7,10-11,14-15,17H,3-6,8-9,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyBHRVWALHPCLHTM-UHFFFAOYSA-N
XLogP3.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255633
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318156
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255963
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968587
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525436
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111536202

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256484) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(OCC2CC2)nc1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is BHRVWALHPCLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-14-3-8-17(9-4-14)23-19(20-2)22-12-16-7-10-18(21-11-16)24-13-15-5-6-15;/h7,10-11,14-15,17H,3-6,8-9,12-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).