1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine

C16H28N4O — CID 99820341

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine
SMILESC/N=C(/NCC[C@H](C)N1CCCCC1)NCc1ccco1
InChIInChI=1S/C16H28N4O/c1-14(20-10-4-3-5-11-20)8-9-18-16(17-2)19-13-15-7-6-12-21-15/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H2,17,18,19)/t14-/m0/s1
InChIKeyPBMWVGUKUDRMKV-AWEZNQCLSA-N
MW292.43 g/mol
LogP2.21
Rot. Bonds6

About 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine

1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine (PubChem CID 99820341) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine
PubChem CID99820341
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine
SMILESC/N=C(/NCC[C@H](C)N1CCCCC1)NCc1ccco1
InChIInChI=1S/C16H28N4O/c1-14(20-10-4-3-5-11-20)8-9-18-16(17-2)19-13-15-7-6-12-21-15/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H2,17,18,19)/t14-/m0/s1
InChIKeyPBMWVGUKUDRMKV-AWEZNQCLSA-N
XLogP2.21
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
CID 110051446
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
CID 110052134
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111354281
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110052133
1-(furan-2-ylmethyl)-2-methyl-3-(2-pyrrol-1-ylethyl)guanidine;hydroiodide
CID 111975016
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
CID 136701240
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326339
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111411071
1-(furan-2-ylmethyl)-3-[2-(2-hydroxyethoxy)ethyl]-2-methylguanidine
CID 110934675
1-(furan-2-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173565

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine (CID 99820341) is 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine is C/N=C(/NCC[C@H](C)N1CCCCC1)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine?
The InChIKey is PBMWVGUKUDRMKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N4O/c1-14(20-10-4-3-5-11-20)8-9-18-16(17-2)19-13-15-7-6-12-21-15/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H2,17,18,19)/t14-/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine?
1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine has a molecular weight of 292.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine is sourced from PubChem (CID 99820341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).