3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C19H29N5O2 — CID 111367293

IUPAC3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C19H29N5O2/c1-4-20-19(23(2)12-17-10-22-24(3)13-17)21-11-18(25)15-26-14-16-8-6-5-7-9-16/h5-10,13,18,25H,4,11-12,14-15H2,1-3H3,(H,20,21)
InChIKeyDRIOEDVWXDLEKV-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.40
Rot. Bonds9

About 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine

3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111367293) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111367293
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C19H29N5O2/c1-4-20-19(23(2)12-17-10-22-24(3)13-17)21-11-18(25)15-26-14-16-8-6-5-7-9-16/h5-10,13,18,25H,4,11-12,14-15H2,1-3H3,(H,20,21)
InChIKeyDRIOEDVWXDLEKV-UHFFFAOYSA-N
XLogP1.40
TPSA74.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517696
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367311
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
(2R)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 95309346
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111367293) is 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\CC(O)COCc1ccccc1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DRIOEDVWXDLEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-4-20-19(23(2)12-17-10-22-24(3)13-17)21-11-18(25)15-26-14-16-8-6-5-7-9-16/h5-10,13,18,25H,4,11-12,14-15H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111367293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).