2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine

C20H29N5O — CID 109408044

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C20H29N5O/c1-4-21-20(23-13-16-10-11-22-19(12-16)25(2)3)24-14-18(15-26)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3,(H2,21,23,24)
InChIKeyMDEFAMRCHPKSKB-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.98
Rot. Bonds8

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109408044) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109408044
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C20H29N5O/c1-4-21-20(23-13-16-10-11-22-19(12-16)25(2)3)24-14-18(15-26)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3,(H2,21,23,24)
InChIKeyMDEFAMRCHPKSKB-UHFFFAOYSA-N
XLogP1.98
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342213
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417028
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135048
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713424
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491058
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (CID 109408044) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is MDEFAMRCHPKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-21-20(23-13-16-10-11-22-19(12-16)25(2)3)24-14-18(15-26)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 355.49 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109408044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).