methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate

C19H28N4O3 — CID 111913371

IUPACmethyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H28N4O3/c1-20-19(21-12-8-4-7-11-18(25)26-2)22-15-13-17(24)23(14-15)16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyFKEDTRMXBPSSME-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.69
Rot. Bonds8

About methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate

methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate (PubChem CID 111913371) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
PubChem CID111913371
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namemethyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H28N4O3/c1-20-19(21-12-8-4-7-11-18(25)26-2)22-15-13-17(24)23(14-15)16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyFKEDTRMXBPSSME-UHFFFAOYSA-N
XLogP1.69
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
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

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913660
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912640
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
methyl 4-oxo-4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]butanoate
CID 110736807
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913287
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913510
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913393

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate (CID 111913371) is methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate is C/N=C(\NCCCCCC(=O)OC)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate?
The InChIKey is FKEDTRMXBPSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-20-19(21-12-8-4-7-11-18(25)26-2)22-15-13-17(24)23(14-15)16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate?
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate has a molecular weight of 360.46 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111913371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).