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

C24H42N6O — CID 111369681

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C24H42N6O/c1-4-25-24(28-17-22-19-29(13-14-31-22)18-20(2)3)27-16-21-9-10-23(26-15-21)30-11-7-5-6-8-12-30/h9-10,15,20,22H,4-8,11-14,16-19H2,1-3H3,(H2,25,27,28)
InChIKeyXANGRLUBPVJNMO-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.87
Rot. Bonds8

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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369681) has the molecular formula C24H42N6O and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369681
Molecular FormulaC24H42N6O
Molecular Weight430.64 g/mol
Exact Mass430.34
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C24H42N6O/c1-4-25-24(28-17-22-19-29(13-14-31-22)18-20(2)3)27-16-21-9-10-23(26-15-21)30-11-7-5-6-8-12-30/h9-10,15,20,22H,4-8,11-14,16-19H2,1-3H3,(H2,25,27,28)
InChIKeyXANGRLUBPVJNMO-UHFFFAOYSA-N
XLogP2.87
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.87
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 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767174
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111368827
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111369517
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839137
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369186
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
N-ethyl-4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111369860
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111368964
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111831422
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369592
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369681) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is XANGRLUBPVJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O/c1-4-25-24(28-17-22-19-29(13-14-31-22)18-20(2)3)27-16-21-9-10-23(26-15-21)30-11-7-5-6-8-12-30/h9-10,15,20,22H,4-8,11-14,16-19H2,1-3H3,(H2,25,27,28).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 2.87, 8 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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).