1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C21H32N6 — CID 111018941

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C21H32N6/c1-3-11-26-12-9-20(10-13-26)25-21(22-2)23-14-19-15-24-27(17-19)16-18-7-5-4-6-8-18/h4-8,15,17,20H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyKXYULMBWCMXFKO-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.47
Rot. Bonds7

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018941) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018941
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C21H32N6/c1-3-11-26-12-9-20(10-13-26)25-21(22-2)23-14-19-15-24-27(17-19)16-18-7-5-4-6-8-18/h4-8,15,17,20H,3,9-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyKXYULMBWCMXFKO-UHFFFAOYSA-N
XLogP2.47
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.47
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

2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020073
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791664
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111020105
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913144
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110985432
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018941) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is KXYULMBWCMXFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-3-11-26-12-9-20(10-13-26)25-21(22-2)23-14-19-15-24-27(17-19)16-18-7-5-4-6-8-18/h4-8,15,17,20H,3,9-14,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).