1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

C21H28N4O3 — CID 111201988

IUPAC1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O3/c1-22-21(24-11-16-6-8-18(26-2)19(10-16)27-3)25-13-17-7-9-20(23-12-17)28-14-15-4-5-15/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H2,22,24,25)
InChIKeyGVSLQLSATBVBKP-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.75
Rot. Bonds9

About 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111201988) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111201988
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O3/c1-22-21(24-11-16-6-8-18(26-2)19(10-16)27-3)25-13-17-7-9-20(23-12-17)28-14-15-4-5-15/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H2,22,24,25)
InChIKeyGVSLQLSATBVBKP-UHFFFAOYSA-N
XLogP2.75
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111202880
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
1-butyl-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111150030
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977657
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525436
1-(cyclopropylmethyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213717
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968587

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111201988) is 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OCC2CC2)nc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is GVSLQLSATBVBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-22-21(24-11-16-6-8-18(26-2)19(10-16)27-3)25-13-17-7-9-20(23-12-17)28-14-15-4-5-15/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 384.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111201988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).