N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide

C22H29FN4O3 — CID 111684954

IUPACN-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C22H29FN4O3/c1-4-24-22(27-15-16(2)30-20-11-6-5-10-19(20)23)26-13-12-25-21(28)17-8-7-9-18(14-17)29-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyXVARKNIGJXTTHJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.59
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111684954) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111684954
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C22H29FN4O3/c1-4-24-22(27-15-16(2)30-20-11-6-5-10-19(20)23)26-13-12-25-21(28)17-8-7-9-18(14-17)29-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyXVARKNIGJXTTHJ-UHFFFAOYSA-N
XLogP2.59
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.59
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-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111683515
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111232651
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111987920
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111684954) is N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is CCN/C(=N\CC(C)Oc1ccccc1F)NCCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is XVARKNIGJXTTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-4-24-22(27-15-16(2)30-20-11-6-5-10-19(20)23)26-13-12-25-21(28)17-8-7-9-18(14-17)29-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 416.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111684954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).