methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate

C22H26N4O4 — CID 50820218

IUPACmethyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N4O4/c1-29-21(28)18-9-7-17(8-10-18)20(27)25-22(24-19-5-3-2-4-6-19)23-11-12-26-13-15-30-16-14-26/h2-10H,11-16H2,1H3,(H2,23,24,25,27)
InChIKeyPIDGATAEJRGJMV-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.00
Rot. Bonds6

About methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate

methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate (PubChem CID 50820218) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
PubChem CID50820218
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Namemethyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N4O4/c1-29-21(28)18-9-7-17(8-10-18)20(27)25-22(24-19-5-3-2-4-6-19)23-11-12-26-13-15-30-16-14-26/h2-10H,11-16H2,1H3,(H2,23,24,25,27)
InChIKeyPIDGATAEJRGJMV-UHFFFAOYSA-N
XLogP2.00
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 50819416
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 50819452
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate (CID 50820218) is methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N/C(=N\CCN2CCOCC2)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate?
The InChIKey is PIDGATAEJRGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-29-21(28)18-9-7-17(8-10-18)20(27)25-22(24-19-5-3-2-4-6-19)23-11-12-26-13-15-30-16-14-26/h2-10H,11-16H2,1H3,(H2,23,24,25,27).
What are the key properties of methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate?
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate is sourced from PubChem (CID 50820218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).