N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide

C21H28N4O2 — CID 111005793

IUPACN-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCOc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-2-22-21(25-16-17-27-19-12-7-4-8-13-19)24-15-9-14-23-20(26)18-10-5-3-6-11-18/h3-8,10-13H,2,9,14-17H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyOWPWNSMQGMQORB-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.44
Rot. Bonds10

About N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide

N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide (PubChem CID 111005793) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
PubChem CID111005793
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCOc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-2-22-21(25-16-17-27-19-12-7-4-8-13-19)24-15-9-14-23-20(26)18-10-5-3-6-11-18/h3-8,10-13H,2,9,14-17H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyOWPWNSMQGMQORB-UHFFFAOYSA-N
XLogP2.44
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide?
The IUPAC name of N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide (CID 111005793) is N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide is CCN/C(=N\CCCNC(=O)c1ccccc1)NCCOc1ccccc1.
What is the InChIKey of N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide?
The InChIKey is OWPWNSMQGMQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-22-21(25-16-17-27-19-12-7-4-8-13-19)24-15-9-14-23-20(26)18-10-5-3-6-11-18/h3-8,10-13H,2,9,14-17H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide?
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 111005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).