2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C21H36N6O — CID 111930147

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H36N6O/c1-17(2)19(26-10-12-28-13-11-26)16-25-21(22-3)24-15-18-6-7-23-20(14-18)27-8-4-5-9-27/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyAKKDLRVBIMMIGR-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.70
Rot. Bonds7

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111930147) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111930147
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H36N6O/c1-17(2)19(26-10-12-28-13-11-26)16-25-21(22-3)24-15-18-6-7-23-20(14-18)27-8-4-5-9-27/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyAKKDLRVBIMMIGR-UHFFFAOYSA-N
XLogP1.70
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.70
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-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930303
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111934905
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111930442
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930431
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111937165
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111622027
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111930147) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is AKKDLRVBIMMIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-17(2)19(26-10-12-28-13-11-26)16-25-21(22-3)24-15-18-6-7-23-20(14-18)27-8-4-5-9-27/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111930147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).