2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine

C22H38N6O — CID 111020697

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC(C)N1CCOCC1
InChIInChI=1S/C22H38N6O/c1-3-23-22(25-16-19(2)27-12-14-29-15-13-27)26-18-20-8-9-21(24-17-20)28-10-6-4-5-7-11-28/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,23,25,26)
InChIKeyCVMRIEYMLJDZND-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.24
Rot. Bonds7

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111020697) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111020697
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC(C)N1CCOCC1
InChIInChI=1S/C22H38N6O/c1-3-23-22(25-16-19(2)27-12-14-29-15-13-27)26-18-20-8-9-21(24-17-20)28-10-6-4-5-7-11-28/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,23,25,26)
InChIKeyCVMRIEYMLJDZND-UHFFFAOYSA-N
XLogP2.24
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.24
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-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111022082
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111020844
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111188291
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930762
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021393
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020935
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine (CID 111020697) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC(C)N1CCOCC1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is CVMRIEYMLJDZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-3-23-22(25-16-19(2)27-12-14-29-15-13-27)26-18-20-8-9-21(24-17-20)28-10-6-4-5-7-11-28/h8-9,17,19H,3-7,10-16,18H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 402.59 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111020697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).