3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C18H32IN5O2 — CID 111304300

IUPAC3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C18H31N5O2.HI/c1-19-18(20-10-9-17(24)22(2)3)21-14-15(16-8-7-13-25-16)23-11-5-4-6-12-23;/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyDQQAFLDMXJFLDP-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.07
Rot. Bonds7

About 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111304300) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111304300
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Name3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C18H31N5O2.HI/c1-19-18(20-10-9-17(24)22(2)3)21-14-15(16-8-7-13-25-16)23-11-5-4-6-12-23;/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyDQQAFLDMXJFLDP-UHFFFAOYSA-N
XLogP2.07
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111008126
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111303644
N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111009032
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007978
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111500843
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305090
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111304300) is 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is DQQAFLDMXJFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-19-18(20-10-9-17(24)22(2)3)21-14-15(16-8-7-13-25-16)23-11-5-4-6-12-23;/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111304300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).