1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C17H30N6O — CID 111954707

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C17H30N6O/c1-4-18-17(20-13-15-8-11-21-22(15)3)19-10-9-16(24)23-12-6-5-7-14(23)2/h8,11,14H,4-7,9-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyNLBRIKJBISKMII-UHFFFAOYSA-N
MW334.47 g/mol
LogP1.27
Rot. Bonds6

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954707) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954707
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C17H30N6O/c1-4-18-17(20-13-15-8-11-21-22(15)3)19-10-9-16(24)23-12-6-5-7-14(23)2/h8,11,14H,4-7,9-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyNLBRIKJBISKMII-UHFFFAOYSA-N
XLogP1.27
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.27
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-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956093
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851017
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330
tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111956393
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111576035
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676537
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847868
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111324819

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954707) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCCC(=O)N1CCCCC1C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is NLBRIKJBISKMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-4-18-17(20-13-15-8-11-21-22(15)3)19-10-9-16(24)23-12-6-5-7-14(23)2/h8,11,14H,4-7,9-10,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 334.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).