1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C26H36N6O — CID 111305111

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C26H36N6O/c1-20-23(21(2)32(30-20)19-22-11-6-4-7-12-22)17-28-26(27-3)29-18-24(25-13-10-16-33-25)31-14-8-5-9-15-31/h4,6-7,10-13,16,24H,5,8-9,14-15,17-19H2,1-3H3,(H2,27,28,29)
InChIKeyHXDRMVARLOGRBB-UHFFFAOYSA-N
MW448.62 g/mol
LogP4.03
Rot. Bonds8

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111305111) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111305111
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C26H36N6O/c1-20-23(21(2)32(30-20)19-22-11-6-4-7-12-22)17-28-26(27-3)29-18-24(25-13-10-16-33-25)31-14-8-5-9-15-31/h4,6-7,10-13,16,24H,5,8-9,14-15,17-19H2,1-3H3,(H2,27,28,29)
InChIKeyHXDRMVARLOGRBB-UHFFFAOYSA-N
XLogP4.03
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.03
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008763
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008544
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008289
1-benzyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41117308
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111303983
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969958
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260305
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111303852
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111304494

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111305111) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is HXDRMVARLOGRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-20-23(21(2)32(30-20)19-22-11-6-4-7-12-22)17-28-26(27-3)29-18-24(25-13-10-16-33-25)31-14-8-5-9-15-31/h4,6-7,10-13,16,24H,5,8-9,14-15,17-19H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 448.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111305111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).