3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C25H41N5O2 — CID 111320482

IUPAC3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C25H41N5O2/c1-4-26-24(29-19-25(2,3)30-13-6-5-7-14-30)28-17-20-10-8-11-21(16-20)23(31)27-18-22-12-9-15-32-22/h8,10-11,16,22H,4-7,9,12-15,17-19H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyOWFSFBDPQADDRV-UHFFFAOYSA-N
MW443.64 g/mol
LogP2.91
Rot. Bonds9

About 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111320482) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111320482
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C25H41N5O2/c1-4-26-24(29-19-25(2,3)30-13-6-5-7-14-30)28-17-20-10-8-11-21(16-20)23(31)27-18-22-12-9-15-32-22/h8,10-11,16,22H,4-7,9,12-15,17-19H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyOWFSFBDPQADDRV-UHFFFAOYSA-N
XLogP2.91
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
3-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111313384
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111853852
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111674052

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111320482) is 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is OWFSFBDPQADDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-4-26-24(29-19-25(2,3)30-13-6-5-7-14-30)28-17-20-10-8-11-21(16-20)23(31)27-18-22-12-9-15-32-22/h8,10-11,16,22H,4-7,9,12-15,17-19H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 443.64 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111320482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).