ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate

C24H40N4O3 — CID 111375233

IUPACethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCCCCC(=O)OCC
InChIInChI=1S/C24H40N4O3/c1-3-25-24(26-14-10-6-5-7-13-23(29)31-4-2)27-19-21-11-8-9-12-22(21)20-28-15-17-30-18-16-28/h8-9,11-12H,3-7,10,13-20H2,1-2H3,(H2,25,26,27)
InChIKeyQWUDSLIVCQHHPC-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.09
Rot. Bonds13

About ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate

ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate (PubChem CID 111375233) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
PubChem CID111375233
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Nameethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCCCCC(=O)OCC
InChIInChI=1S/C24H40N4O3/c1-3-25-24(26-14-10-6-5-7-13-23(29)31-4-2)27-19-21-11-8-9-12-22(21)20-28-15-17-30-18-16-28/h8-9,11-12H,3-7,10,13-20H2,1-2H3,(H2,25,26,27)
InChIKeyQWUDSLIVCQHHPC-UHFFFAOYSA-N
XLogP3.09
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.09
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'}

Analyze ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111374152
ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111851225
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111374280
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111374281

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate (CID 111375233) is ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is QWUDSLIVCQHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-3-25-24(26-14-10-6-5-7-13-23(29)31-4-2)27-19-21-11-8-9-12-22(21)20-28-15-17-30-18-16-28/h8-9,11-12H,3-7,10,13-20H2,1-2H3,(H2,25,26,27).
What are the key properties of ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate?
ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 432.61 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111375233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).