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

C22H38N6O — CID 111368827

IUPAC1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H38N6O/c1-4-23-22(26-15-20-17-27(11-12-29-20)16-18(2)3)25-14-19-7-8-24-21(13-19)28-9-5-6-10-28/h7-8,13,18,20H,4-6,9-12,14-17H2,1-3H3,(H2,23,25,26)
InChIKeyMLHAJICHSNUPED-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.09
Rot. Bonds8

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

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111368827) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111368827
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H38N6O/c1-4-23-22(26-15-20-17-27(11-12-29-20)16-18(2)3)25-14-19-7-8-24-21(13-19)28-9-5-6-10-28/h7-8,13,18,20H,4-6,9-12,14-17H2,1-3H3,(H2,23,25,26)
InChIKeyMLHAJICHSNUPED-UHFFFAOYSA-N
XLogP2.09
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.09
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

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111767174
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369681
N-[3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111368920
N-ethyl-3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111369155
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584120
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111369517
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111831422
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111369326
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368545
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111368827) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is MLHAJICHSNUPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-23-22(26-15-20-17-27(11-12-29-20)16-18(2)3)25-14-19-7-8-24-21(13-19)28-9-5-6-10-28/h7-8,13,18,20H,4-6,9-12,14-17H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 402.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111368827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).