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

C19H30N4O — CID 110953802

IUPAC2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C19H30N4O/c1-3-20-19(22-15-17-10-5-4-6-11-17)21-13-12-18(24)23-14-8-7-9-16(23)2/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyZROIAYVCMLDYGD-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.53
Rot. Bonds6

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

2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 110953802) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID110953802
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C19H30N4O/c1-3-20-19(22-15-17-10-5-4-6-11-17)21-13-12-18(24)23-14-8-7-9-16(23)2/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyZROIAYVCMLDYGD-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847868
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851017
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954707
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
N-tert-butyl-2-[[ethylamino-[[3-(2-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]acetamide
CID 111383460
N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2-phenylmethoxyacetamide
CID 95286453
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111260995
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702902

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 110953802) is 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCC(=O)N1CCCCC1C.
What is the InChIKey of 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is ZROIAYVCMLDYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-3-20-19(22-15-17-10-5-4-6-11-17)21-13-12-18(24)23-14-8-7-9-16(23)2/h4-6,10-11,16H,3,7-9,12-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 330.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 110953802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).