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

C23H37N5O2 — CID 111415833

IUPAC3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCN1CCCCC1
InChIInChI=1S/C23H37N5O2/c1-2-24-23(25-11-14-28-12-4-3-5-13-28)27-17-19-8-6-9-20(16-19)22(29)26-18-21-10-7-15-30-21/h6,8-9,16,21H,2-5,7,10-15,17-18H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyZFSHNFMIANAJNF-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.14
Rot. Bonds9

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

3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111415833) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111415833
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCN1CCCCC1
InChIInChI=1S/C23H37N5O2/c1-2-24-23(25-11-14-28-12-4-3-5-13-28)27-17-19-8-6-9-20(16-19)22(29)26-18-21-10-7-15-30-21/h6,8-9,16,21H,2-5,7,10-15,17-18H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyZFSHNFMIANAJNF-UHFFFAOYSA-N
XLogP2.14
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.14
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-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
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
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
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-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111853852

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111415833) is 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCCN1CCCCC1.
What is the InChIKey of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ZFSHNFMIANAJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-2-24-23(25-11-14-28-12-4-3-5-13-28)27-17-19-8-6-9-20(16-19)22(29)26-18-21-10-7-15-30-21/h6,8-9,16,21H,2-5,7,10-15,17-18H2,1H3,(H,26,29)(H2,24,25,27).
What are the key properties of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 415.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111415833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).