methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate

C19H29N3O2 — CID 109452967

IUPACmethyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H29N3O2/c1-18(2)13-22(19(18,3)4)17(20-5)21-12-11-14-7-9-15(10-8-14)16(23)24-6/h7-10H,11-13H2,1-6H3,(H,20,21)
InChIKeySUDFGFDJOSQCGT-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate (PubChem CID 109452967) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate
PubChem CID109452967
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Namemethyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H29N3O2/c1-18(2)13-22(19(18,3)4)17(20-5)21-12-11-14-7-9-15(10-8-14)16(23)24-6/h7-10H,11-13H2,1-6H3,(H,20,21)
InChIKeySUDFGFDJOSQCGT-UHFFFAOYSA-N
XLogP2.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 109451908
N-[2-(4-methoxyphenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452664
N-[2-(3,5-difluorophenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453949
N-[(4-methoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109452660
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
N-(3-methoxypropyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453350
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 109453890
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
N-butan-2-yl-4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109452308
methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
CID 111040659
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
CID 109453616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate (CID 109452967) is methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate is C/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CC(C)(C)C1(C)C.
What is the InChIKey of methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The InChIKey is SUDFGFDJOSQCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2)13-22(19(18,3)4)17(20-5)21-12-11-14-7-9-15(10-8-14)16(23)24-6/h7-10H,11-13H2,1-6H3,(H,20,21).
What are the key properties of methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate has a molecular weight of 331.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 109452967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).