1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C21H36N4O — CID 111320800

IUPAC1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC(O)Cc1ccccc1
InChIInChI=1S/C21H36N4O/c1-4-22-20(23-16-19(26)15-18-11-7-5-8-12-18)24-17-21(2,3)25-13-9-6-10-14-25/h5,7-8,11-12,19,26H,4,6,9-10,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyBBTQDZYAPBXPEP-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111320800) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111320800
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC(O)Cc1ccccc1
InChIInChI=1S/C21H36N4O/c1-4-22-20(23-16-19(26)15-18-11-7-5-8-12-18)24-17-21(2,3)25-13-9-6-10-14-25/h5,7-8,11-12,19,26H,4,6,9-10,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyBBTQDZYAPBXPEP-UHFFFAOYSA-N
XLogP2.41
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111179212
N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320742
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 109469775
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192434
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-prop-2-ynylguanidine
CID 111321466
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111174107
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315446
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
1-butan-2-yl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110945084
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320017
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111325004

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111320800) is 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NCC(O)Cc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is BBTQDZYAPBXPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-22-20(23-16-19(26)15-18-11-7-5-8-12-18)24-17-21(2,3)25-13-9-6-10-14-25/h5,7-8,11-12,19,26H,4,6,9-10,13-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111320800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).