1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C25H36N6O — CID 111577477

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C25H36N6O/c1-3-26-25(29-18-22-6-4-5-7-23(22)32-19-20-8-9-20)28-17-21-10-11-24(27-16-21)31-14-12-30(2)13-15-31/h4-7,10-11,16,20H,3,8-9,12-15,17-19H2,1-2H3,(H2,26,28,29)
InChIKeyCZFNHVPKZXRHLP-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.88
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111577477) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111577477
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C25H36N6O/c1-3-26-25(29-18-22-6-4-5-7-23(22)32-19-20-8-9-20)28-17-21-10-11-24(27-16-21)31-14-12-30(2)13-15-31/h4-7,10-11,16,20H,3,8-9,12-15,17-19H2,1-2H3,(H2,26,28,29)
InChIKeyCZFNHVPKZXRHLP-UHFFFAOYSA-N
XLogP2.88
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.88
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'}

Analyze 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Related Compounds

1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111217326
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111882571
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882570
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111201850
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171562
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111576872
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111577477) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is CZFNHVPKZXRHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-3-26-25(29-18-22-6-4-5-7-23(22)32-19-20-8-9-20)28-17-21-10-11-24(27-16-21)31-14-12-30(2)13-15-31/h4-7,10-11,16,20H,3,8-9,12-15,17-19H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 436.60 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111577477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).