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

C23H36N6O — CID 111935339

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C23H36N6O/c1-19(2)13-22(28-9-11-30-12-10-28)16-26-23(24-3)25-14-21-15-27-29(18-21)17-20-7-5-4-6-8-20/h4-8,15,18-19,22H,9-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyPPCLSFGMKNZVGH-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.34
Rot. Bonds9

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

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111935339) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111935339
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C23H36N6O/c1-19(2)13-22(28-9-11-30-12-10-28)16-26-23(24-3)25-14-21-15-27-29(18-21)17-20-7-5-4-6-8-20/h4-8,15,18-19,22H,9-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyPPCLSFGMKNZVGH-UHFFFAOYSA-N
XLogP2.34
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.34
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-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111936135
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111935160
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008289
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111934905
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935526
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935488

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111935339) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is PPCLSFGMKNZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-19(2)13-22(28-9-11-30-12-10-28)16-26-23(24-3)25-14-21-15-27-29(18-21)17-20-7-5-4-6-8-20/h4-8,15,18-19,22H,9-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 412.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111935339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).