tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

C23H36N6O3 — CID 109466504

IUPACtert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36N6O3/c1-5-24-20(26-19-15-29(16-19)22(31)32-23(2,3)4)25-14-17-9-8-10-18(13-17)27-21(30)28-11-6-7-12-28/h8-10,13,19H,5-7,11-12,14-16H2,1-4H3,(H,27,30)(H2,24,25,26)
InChIKeyFWQXYTOMYZYEJN-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466504) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466504
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H36N6O3/c1-5-24-20(26-19-15-29(16-19)22(31)32-23(2,3)4)25-14-17-9-8-10-18(13-17)27-21(30)28-11-6-7-12-28/h8-10,13,19H,5-7,11-12,14-16H2,1-4H3,(H,27,30)(H2,24,25,26)
InChIKeyFWQXYTOMYZYEJN-UHFFFAOYSA-N
XLogP2.99
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
N-[3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111914131
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111910340
tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
tert-butyl 3-[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466028
N-[3-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110979512
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467492
N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111948564
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466504) is tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is FWQXYTOMYZYEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-5-24-20(26-19-15-29(16-19)22(31)32-23(2,3)4)25-14-17-9-8-10-18(13-17)27-21(30)28-11-6-7-12-28/h8-10,13,19H,5-7,11-12,14-16H2,1-4H3,(H,27,30)(H2,24,25,26).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).