1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H30N4O2 — CID 111576577

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-13-19-10-11-22(25-12-19)29-16-18-8-9-18)27-14-20-4-2-3-5-21(20)28-15-17-6-7-17/h2-5,10-12,17-18H,6-9,13-16H2,1H3,(H2,24,26,27)
InChIKeyHYKKKOVQTYHIRK-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.52
Rot. Bonds10

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111576577) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111576577
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C23H30N4O2/c1-24-23(26-13-19-10-11-22(25-12-19)29-16-18-8-9-18)27-14-20-4-2-3-5-21(20)28-15-17-6-7-17/h2-5,10-12,17-18H,6-9,13-16H2,1H3,(H2,24,26,27)
InChIKeyHYKKKOVQTYHIRK-UHFFFAOYSA-N
XLogP3.52
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555263
1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111577338
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193258
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111576829
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111576577) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is HYKKKOVQTYHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-23(26-13-19-10-11-22(25-12-19)29-16-18-8-9-18)27-14-20-4-2-3-5-21(20)28-15-17-6-7-17/h2-5,10-12,17-18H,6-9,13-16H2,1H3,(H2,24,26,27).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 394.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111576577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).