N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C23H34IN5O2 — CID 111771135

IUPACN-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-18-11-16-30-21(18)22(29)25-12-6-13-26-23(24-2)27-20-9-14-28(15-10-20)17-19-7-4-3-5-8-19;/h3-5,7-8,11,16,20H,6,9-10,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyOMEDWUBNFPVSLZ-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.16
Rot. Bonds8

About N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111771135) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID111771135
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC NameN-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-18-11-16-30-21(18)22(29)25-12-6-13-26-23(24-2)27-20-9-14-28(15-10-20)17-19-7-4-3-5-8-19;/h3-5,7-8,11,16,20H,6,9-10,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyOMEDWUBNFPVSLZ-UHFFFAOYSA-N
XLogP3.16
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide with MolForge

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Related Compounds

3-methyl-N-[3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111774252
3-methyl-N-[3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111776845
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111776274
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methylfuran-2-carboxamide
CID 39302279
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110986645
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111771135) is N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1occc1C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is OMEDWUBNFPVSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-18-11-16-30-21(18)22(29)25-12-6-13-26-23(24-2)27-20-9-14-28(15-10-20)17-19-7-4-3-5-8-19;/h3-5,7-8,11,16,20H,6,9-10,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111771135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).