3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide

C20H35N5O2 — CID 111775018

IUPAC3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C20H35N5O2/c1-16-9-14-27-17(16)18(26)22-10-8-11-23-19(21-4)24-15-20(2,3)25-12-6-5-7-13-25/h9,14H,5-8,10-13,15H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeySRAFDQJNGFVOLM-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.14
Rot. Bonds8

About 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide

3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide (PubChem CID 111775018) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
PubChem CID111775018
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C20H35N5O2/c1-16-9-14-27-17(16)18(26)22-10-8-11-23-19(21-4)24-15-20(2,3)25-12-6-5-7-13-25/h9,14H,5-8,10-13,15H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeySRAFDQJNGFVOLM-UHFFFAOYSA-N
XLogP2.14
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.14
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'}

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Related Compounds

N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775011
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-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111776274
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773414
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321295
3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775874
3-methyl-N-[3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111774252
N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775427
3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111775513
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321117

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide (CID 111775018) is 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide?
The InChIKey is SRAFDQJNGFVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-16-9-14-27-17(16)18(26)22-10-8-11-23-19(21-4)24-15-20(2,3)25-12-6-5-7-13-25/h9,14H,5-8,10-13,15H2,1-4H3,(H,22,26)(H2,21,23,24).
What are the key properties of 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide?
3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide is sourced from PubChem (CID 111775018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).