3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide

C25H37N5O2 — CID 111387719

IUPAC3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C25H37N5O2/c1-3-26-25(27-12-6-13-30-14-10-20(2)11-15-30)29-18-21-7-4-8-22(17-21)24(31)28-19-23-9-5-16-32-23/h4-5,7-9,16-17,20H,3,6,10-15,18-19H2,1-2H3,(H,28,31)(H2,26,27,29)
InChIKeyGRUOENOPBKMEJZ-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.39
Rot. Bonds10

About 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 111387719) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID111387719
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C25H37N5O2/c1-3-26-25(27-12-6-13-30-14-10-20(2)11-15-30)29-18-21-7-4-8-22(17-21)24(31)28-19-23-9-5-16-32-23/h4-5,7-9,16-17,20H,3,6,10-15,18-19H2,1-2H3,(H,28,31)(H2,26,27,29)
InChIKeyGRUOENOPBKMEJZ-UHFFFAOYSA-N
XLogP3.39
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.39
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

3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111325086
3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110973969
3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110939930
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388110
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111140872
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 109417016

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 111387719) is 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCC(C)CC1.
What is the InChIKey of 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is GRUOENOPBKMEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-3-26-25(27-12-6-13-30-14-10-20(2)11-15-30)29-18-21-7-4-8-22(17-21)24(31)28-19-23-9-5-16-32-23/h4-5,7-9,16-17,20H,3,6,10-15,18-19H2,1-2H3,(H,28,31)(H2,26,27,29).
What are the key properties of 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 439.60 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 111387719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).