1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C19H29N5O — CID 111904313

IUPAC1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCCn1cccn1
InChIInChI=1S/C19H29N5O/c1-4-20-19(21-11-5-13-24-14-6-12-23-24)22-15-17-7-9-18(10-8-17)25-16(2)3/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,20,21,22)
InChIKeyXIIBSWQQESHSFG-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904313) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904313
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCCn1cccn1
InChIInChI=1S/C19H29N5O/c1-4-20-19(21-11-5-13-24-14-6-12-23-24)22-15-17-7-9-18(10-8-17)25-16(2)3/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,20,21,22)
InChIKeyXIIBSWQQESHSFG-UHFFFAOYSA-N
XLogP2.82
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680787
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872422
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905985
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904313) is 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is XIIBSWQQESHSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-4-20-19(21-11-5-13-24-14-6-12-23-24)22-15-17-7-9-18(10-8-17)25-16(2)3/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 343.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).