2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

C20H28ClN5O — CID 111304925

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C20H28ClN5O/c1-2-22-20(24-14-16-8-9-19(21)23-13-16)25-15-17(18-7-6-12-27-18)26-10-4-3-5-11-26/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H2,22,24,25)
InChIKeyKIUQRVZGFUFTGL-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.61
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (PubChem CID 111304925) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
PubChem CID111304925
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C20H28ClN5O/c1-2-22-20(24-14-16-8-9-19(21)23-13-16)25-15-17(18-7-6-12-27-18)26-10-4-3-5-11-26/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H2,22,24,25)
InChIKeyKIUQRVZGFUFTGL-UHFFFAOYSA-N
XLogP3.61
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111008923
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111006825
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111304807
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007065
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
methyl N-[4-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]phenyl]carbamate
CID 111305067
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111008663

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (CID 111304925) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The InChIKey is KIUQRVZGFUFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-2-22-20(24-14-16-8-9-19(21)23-13-16)25-15-17(18-7-6-12-27-18)26-10-4-3-5-11-26/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H2,22,24,25).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine has a molecular weight of 389.93 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is sourced from PubChem (CID 111304925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).