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

C25H37N5O2 — CID 111325086

IUPAC3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCCCCC1
InChIInChI=1S/C25H37N5O2/c1-2-26-25(27-13-9-16-30-14-5-3-4-6-15-30)29-19-21-10-7-11-22(18-21)24(31)28-20-23-12-8-17-32-23/h7-8,10-12,17-18H,2-6,9,13-16,19-20H2,1H3,(H,28,31)(H2,26,27,29)
InChIKeyVWHSTKPUSKCFCV-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.53
Rot. Bonds10

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

3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 111325086) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID111325086
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCCCCC1
InChIInChI=1S/C25H37N5O2/c1-2-26-25(27-13-9-16-30-14-5-3-4-6-15-30)29-19-21-10-7-11-22(18-21)24(31)28-20-23-12-8-17-32-23/h7-8,10-12,17-18H,2-6,9,13-16,19-20H2,1H3,(H,28,31)(H2,26,27,29)
InChIKeyVWHSTKPUSKCFCV-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111387719
3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110973969
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
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
1-ethyl-2-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111181802
3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111898142

Frequently Asked Questions

What is the IUPAC name of 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 111325086) is 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCN1CCCCCC1.
What is the InChIKey of 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is VWHSTKPUSKCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-2-26-25(27-13-9-16-30-14-5-3-4-6-15-30)29-19-21-10-7-11-22(18-21)24(31)28-20-23-12-8-17-32-23/h7-8,10-12,17-18H,2-6,9,13-16,19-20H2,1H3,(H,28,31)(H2,26,27,29).
What are the key properties of 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 439.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 111325086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).