methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate

C22H37N3O4 — CID 110926872

IUPACmethyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OC
InChIInChI=1S/C22H37N3O4/c1-4-29-17-9-16-24-22(23-15-8-6-5-7-10-21(26)28-3)25-18-19-11-13-20(27-2)14-12-19/h11-14H,4-10,15-18H2,1-3H3,(H2,23,24,25)
InChIKeyPKPKSVYGYCYKQP-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.28
Rot. Bonds15

About methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate

methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate (PubChem CID 110926872) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
PubChem CID110926872
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Namemethyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OC
InChIInChI=1S/C22H37N3O4/c1-4-29-17-9-16-24-22(23-15-8-6-5-7-10-21(26)28-3)25-18-19-11-13-20(27-2)14-12-19/h11-14H,4-10,15-18H2,1-3H3,(H2,23,24,25)
InChIKeyPKPKSVYGYCYKQP-UHFFFAOYSA-N
XLogP3.28
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110927204
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110930386
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate (CID 110926872) is methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is PKPKSVYGYCYKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-4-29-17-9-16-24-22(23-15-8-6-5-7-10-21(26)28-3)25-18-19-11-13-20(27-2)14-12-19/h11-14H,4-10,15-18H2,1-3H3,(H2,23,24,25).
What are the key properties of methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 407.56 g/mol, XLogP of 3.28, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 110926872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).