N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

C21H27FN4O2 — CID 111361491

IUPACN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN4O2/c1-3-23-21(25-13-12-16-6-4-5-7-19(16)22)26-15-14-24-20(27)17-8-10-18(28-2)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHKRZORBMMZIAMY-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.36
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 111361491) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID111361491
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN4O2/c1-3-23-21(25-13-12-16-6-4-5-7-19(16)22)26-15-14-24-20(27)17-8-10-18(28-2)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHKRZORBMMZIAMY-UHFFFAOYSA-N
XLogP2.36
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.36
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-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-methoxybenzamide
CID 110918641
N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111359272
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111362865
N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111880396
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 111361491) is N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\CCc1ccccc1F)NCCNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is HKRZORBMMZIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-3-23-21(25-13-12-16-6-4-5-7-19(16)22)26-15-14-24-20(27)17-8-10-18(28-2)11-9-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 386.47 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111361491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).