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

C22H38N6O — CID 111930431

IUPAC1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C22H38N6O/c1-4-23-22(26-17-20(18(2)3)27-11-13-29-14-12-27)25-16-19-7-8-24-21(15-19)28-9-5-6-10-28/h7-8,15,18,20H,4-6,9-14,16-17H2,1-3H3,(H2,23,25,26)
InChIKeyIODBINFVBZBVPV-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.09
Rot. Bonds8

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

1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111930431) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111930431
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C22H38N6O/c1-4-23-22(26-17-20(18(2)3)27-11-13-29-14-12-27)25-16-19-7-8-24-21(15-19)28-9-5-6-10-28/h7-8,15,18,20H,4-6,9-14,16-17H2,1-3H3,(H2,23,25,26)
InChIKeyIODBINFVBZBVPV-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

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111936352
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111022082
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111314376
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111374424
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
1-butan-2-yl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946018
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930303
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931647

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111930431) is 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is IODBINFVBZBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-4-23-22(26-17-20(18(2)3)27-11-13-29-14-12-27)25-16-19-7-8-24-21(15-19)28-9-5-6-10-28/h7-8,15,18,20H,4-6,9-14,16-17H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-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-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111930431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).