3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C27H34N4O2 — CID 111263425

IUPAC3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c1-2-28-27(31-15-13-23(14-16-31)22-9-4-3-5-10-22)30-19-21-8-6-11-24(18-21)26(32)29-20-25-12-7-17-33-25/h3-6,8-11,13,18,25H,2,7,12,14-17,19-20H2,1H3,(H,28,30)(H,29,32)
InChIKeyKHJIOVKWNHAVBF-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.85
Rot. Bonds7

About 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111263425) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111263425
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H34N4O2/c1-2-28-27(31-15-13-23(14-16-31)22-9-4-3-5-10-22)30-19-21-8-6-11-24(18-21)26(32)29-20-25-12-7-17-33-25/h3-6,8-11,13,18,25H,2,7,12,14-17,19-20H2,1H3,(H,28,30)(H,29,32)
InChIKeyKHJIOVKWNHAVBF-UHFFFAOYSA-N
XLogP3.85
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131
3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082895
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263222
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111541613
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
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-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111263425) is 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is KHJIOVKWNHAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-28-27(31-15-13-23(14-16-31)22-9-4-3-5-10-22)30-19-21-8-6-11-24(18-21)26(32)29-20-25-12-7-17-33-25/h3-6,8-11,13,18,25H,2,7,12,14-17,19-20H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111263425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).