4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C22H30N4O4 — CID 111682136

IUPAC4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H30N4O4/c1-16(30-20-8-6-5-7-19(20)29-4)15-26-22(23-2)25-14-13-24-21(27)17-9-11-18(28-3)12-10-17/h5-12,16H,13-15H2,1-4H3,(H,24,27)(H2,23,25,26)
InChIKeyCNELBVLNXJYVGP-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.07
Rot. Bonds10

About 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111682136) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111682136
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H30N4O4/c1-16(30-20-8-6-5-7-19(20)29-4)15-26-22(23-2)25-14-13-24-21(27)17-9-11-18(28-3)12-10-17/h5-12,16H,13-15H2,1-4H3,(H,24,27)(H2,23,25,26)
InChIKeyCNELBVLNXJYVGP-UHFFFAOYSA-N
XLogP2.07
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761
3-fluoro-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111683409
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
N-(2-amino-2-oxoethyl)-4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111683671
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111682850
1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110977357
1-(5-methoxypentyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682876
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111682136) is 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is CNELBVLNXJYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(30-20-8-6-5-7-19(20)29-4)15-26-22(23-2)25-14-13-24-21(27)17-9-11-18(28-3)12-10-17/h5-12,16H,13-15H2,1-4H3,(H,24,27)(H2,23,25,26).
What are the key properties of 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111682136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).