2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H32IN5O — CID 111930955

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H31N5O.HI/c1-4-22-20(23-14-18-7-5-6-17(12-18)13-21)24-15-19(16(2)3)25-8-10-26-11-9-25;/h5-7,12,16,19H,4,8-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyAQCNRIWWQGDFKD-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.59
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111930955) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111930955
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H31N5O.HI/c1-4-22-20(23-14-18-7-5-6-17(12-18)13-21)24-15-19(16(2)3)25-8-10-26-11-9-25;/h5-7,12,16,19H,4,8-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyAQCNRIWWQGDFKD-UHFFFAOYSA-N
XLogP2.59
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931647
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188302
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936866
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111931488
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930431
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111930905

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111930955) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is AQCNRIWWQGDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-4-22-20(23-14-18-7-5-6-17(12-18)13-21)24-15-19(16(2)3)25-8-10-26-11-9-25;/h5-7,12,16,19H,4,8-11,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111930955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).