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

C21H36N6O — CID 111393133

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCOCC1CC1
InChIInChI=1S/C21H36N6O/c1-3-22-21(24-8-4-14-28-17-18-5-6-18)25-16-19-7-9-23-20(15-19)27-12-10-26(2)11-13-27/h7,9,15,18H,3-6,8,10-14,16-17H2,1-2H3,(H2,22,24,25)
InChIKeyUTJRFEUWMIJCEA-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.71
Rot. Bonds10

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

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111393133) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111393133
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCOCC1CC1
InChIInChI=1S/C21H36N6O/c1-3-22-21(24-8-4-14-28-17-18-5-6-18)25-16-19-7-9-23-20(15-19)27-12-10-26(2)11-13-27/h7,9,15,18H,3-6,8,10-14,16-17H2,1-2H3,(H2,22,24,25)
InChIKeyUTJRFEUWMIJCEA-UHFFFAOYSA-N
XLogP1.71
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111392108
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-(3-ethoxypropyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111223647
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111277526
1-(3-ethoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049036
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111393186
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111568887
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193968

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111393133) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is UTJRFEUWMIJCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-3-22-21(24-8-4-14-28-17-18-5-6-18)25-16-19-7-9-23-20(15-19)27-12-10-26(2)11-13-27/h7,9,15,18H,3-6,8,10-14,16-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111393133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).