N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide

C25H28N4O2 — CID 111723923

IUPACN-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H28N4O2/c1-26-25(29-13-12-22(18-29)20-8-3-2-4-9-20)28-16-19-7-5-10-21(15-19)24(30)27-17-23-11-6-14-31-23/h2-11,14-15,22H,12-13,16-18H2,1H3,(H,26,28)(H,27,30)
InChIKeyJIKLYIOJBXYQTJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.77
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide

N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide (PubChem CID 111723923) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
PubChem CID111723923
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H28N4O2/c1-26-25(29-13-12-22(18-29)20-8-3-2-4-9-20)28-16-19-7-5-10-21(15-19)24(30)27-17-23-11-6-14-31-23/h2-11,14-15,22H,12-13,16-18H2,1H3,(H,26,28)(H,27,30)
InChIKeyJIKLYIOJBXYQTJ-UHFFFAOYSA-N
XLogP3.77
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.77
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

N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110946606
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
3-[(3S)-1-benzoylpiperidin-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 92872465
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110957426
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
3-[(cyclobutanecarbonylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 71890389
N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide (CID 111723923) is N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The InChIKey is JIKLYIOJBXYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-26-25(29-13-12-22(18-29)20-8-3-2-4-9-20)28-16-19-7-5-10-21(15-19)24(30)27-17-23-11-6-14-31-23/h2-11,14-15,22H,12-13,16-18H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111723923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).