3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H28IN5O — CID 119118379

IUPAC3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccnc(N2CCOCC2)c1)NCc1ccccc1.I
InChIInChI=1S/C20H27N5O.HI/c1-24(2)20(22-15-17-6-4-3-5-7-17)23-16-18-8-9-21-19(14-18)25-10-12-26-13-11-25;/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,23);1H
InChIKeyLBMPUIGOQKJCJC-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.74
Rot. Bonds5

About 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide

3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 119118379) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID119118379
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC Name3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccnc(N2CCOCC2)c1)NCc1ccccc1.I
InChIInChI=1S/C20H27N5O.HI/c1-24(2)20(22-15-17-6-4-3-5-7-17)23-16-18-8-9-21-19(14-18)25-10-12-26-13-11-25;/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,23);1H
InChIKeyLBMPUIGOQKJCJC-UHFFFAOYSA-N
XLogP2.74
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111049353
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111374424
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
2-benzylsulfanyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 47047059
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-(2-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 32586117
N'-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130643
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
CID 52518727
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 119118379) is 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CN(C)/C(=N\Cc1ccnc(N2CCOCC2)c1)NCc1ccccc1.I.
What is the InChIKey of 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is LBMPUIGOQKJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-24(2)20(22-15-17-6-4-3-5-7-17)23-16-18-8-9-21-19(14-18)25-10-12-26-13-11-25;/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dimethyl-2-[(2-morpholin-4-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119118379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).