3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine

C19H31N3O2 — CID 109499314

IUPAC3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(O)COCc1ccccc1)NCC
InChIInChI=1S/C19H31N3O2/c1-4-6-10-13-22(3)19(20-5-2)21-14-18(23)16-24-15-17-11-8-7-9-12-17/h4,7-9,11-12,18,23H,1,5-6,10,13-16H2,2-3H3,(H,20,21)
InChIKeyNITMUYAXVUZCQW-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.43
Rot. Bonds11

About 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine (PubChem CID 109499314) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
PubChem CID109499314
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CC(O)COCc1ccccc1)NCC
InChIInChI=1S/C19H31N3O2/c1-4-6-10-13-22(3)19(20-5-2)21-14-18(23)16-24-15-17-11-8-7-9-12-17/h4,7-9,11-12,18,23H,1,5-6,10,13-16H2,2-3H3,(H,20,21)
InChIKeyNITMUYAXVUZCQW-UHFFFAOYSA-N
XLogP2.43
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499323
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111158338
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498532
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498990
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine (CID 109499314) is 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CC(O)COCc1ccccc1)NCC.
What is the InChIKey of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The InChIKey is NITMUYAXVUZCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-6-10-13-22(3)19(20-5-2)21-14-18(23)16-24-15-17-11-8-7-9-12-17/h4,7-9,11-12,18,23H,1,5-6,10,13-16H2,2-3H3,(H,20,21).
What are the key properties of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine has a molecular weight of 333.48 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).