N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide

C21H28N4O3 — CID 111004871

IUPACN-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)NCCOc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-3-22-21(25-15-16-28-19-7-5-4-6-8-19)24-14-13-23-20(26)17-9-11-18(27-2)12-10-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBLGFCAZNSFJASH-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.06
Rot. Bonds10

About N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide

N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide (PubChem CID 111004871) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
PubChem CID111004871
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(OC)cc1)NCCOc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-3-22-21(25-15-16-28-19-7-5-4-6-8-19)24-14-13-23-20(26)17-9-11-18(27-2)12-10-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBLGFCAZNSFJASH-UHFFFAOYSA-N
XLogP2.06
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.06
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

N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-methoxybenzamide
CID 110918641
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
N-[2-[[ethylamino-(1-phenylethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 110948132
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide (CID 111004871) is N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\CCNC(=O)c1ccc(OC)cc1)NCCOc1ccccc1.
What is the InChIKey of N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide?
The InChIKey is BLGFCAZNSFJASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-22-21(25-15-16-28-19-7-5-4-6-8-19)24-14-13-23-20(26)17-9-11-18(27-2)12-10-17/h4-12H,3,13-16H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide?
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide has a molecular weight of 384.48 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111004871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).