1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C22H36N6 — CID 111248215

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H36N6/c1-6-23-22(24-12-14-28(18(2)3)19(4)5)25-16-20-9-7-10-21(15-20)17-27-13-8-11-26-27/h7-11,13,15,18-19H,6,12,14,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyNQEVYWZWVAPBNZ-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.11
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111248215) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111248215
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H36N6/c1-6-23-22(24-12-14-28(18(2)3)19(4)5)25-16-20-9-7-10-21(15-20)17-27-13-8-11-26-27/h7-11,13,15,18-19H,6,12,14,16-17H2,1-5H3,(H2,23,24,25)
InChIKeyNQEVYWZWVAPBNZ-UHFFFAOYSA-N
XLogP3.11
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.11
H-Bond Donors ≤ 52
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

1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692109
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652822
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111613157
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000226
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244832
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111248215) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is NQEVYWZWVAPBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-23-22(24-12-14-28(18(2)3)19(4)5)25-16-20-9-7-10-21(15-20)17-27-13-8-11-26-27/h7-11,13,15,18-19H,6,12,14,16-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 384.57 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111248215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).