5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide

C21H28N4O2 — CID 21046295

IUPAC5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
SMILESNC(N)=NCC1CCC(CNC(=O)c2ccc(Cc3ccccc3)o2)CC1
InChIInChI=1S/C21H28N4O2/c22-21(23)25-14-17-8-6-16(7-9-17)13-24-20(26)19-11-10-18(27-19)12-15-4-2-1-3-5-15/h1-5,10-11,16-17H,6-9,12-14H2,(H,24,26)(H4,22,23,25)
InChIKeyFEMLMBCNUBPULX-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.68
Rot. Bonds7

About 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide

5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide (PubChem CID 21046295) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
PubChem CID21046295
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
SMILESNC(N)=NCC1CCC(CNC(=O)c2ccc(Cc3ccccc3)o2)CC1
InChIInChI=1S/C21H28N4O2/c22-21(23)25-14-17-8-6-16(7-9-17)13-24-20(26)19-11-10-18(27-19)12-15-4-2-1-3-5-15/h1-5,10-11,16-17H,6-9,12-14H2,(H,24,26)(H4,22,23,25)
InChIKeyFEMLMBCNUBPULX-UHFFFAOYSA-N
XLogP2.68
TPSA106.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide (CID 21046295) is 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide is NC(N)=NCC1CCC(CNC(=O)c2ccc(Cc3ccccc3)o2)CC1.
What is the InChIKey of 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The InChIKey is FEMLMBCNUBPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-21(23)25-14-17-8-6-16(7-9-17)13-24-20(26)19-11-10-18(27-19)12-15-4-2-1-3-5-15/h1-5,10-11,16-17H,6-9,12-14H2,(H,24,26)(H4,22,23,25).
What are the key properties of 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 21046295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).