N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C21H33IN4O2 — CID 109452668

IUPACN-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(=O)NC2CC2)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H32N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-12-15-7-6-8-17(11-15)27-13-18(26)24-16-9-10-16;/h6-8,11,16H,9-10,12-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyRRQDALGMXONTMR-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.16
Rot. Bonds6

About N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109452668) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID109452668
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC NameN-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(=O)NC2CC2)c1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C21H32N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-12-15-7-6-8-17(11-15)27-13-18(26)24-16-9-10-16;/h6-8,11,16H,9-10,12-14H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyRRQDALGMXONTMR-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111145844
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-[[3-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453396
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111172764
N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111320043

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109452668) is N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(=O)NC2CC2)c1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is RRQDALGMXONTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-20(2)14-25(21(20,3)4)19(22-5)23-12-15-7-6-8-17(11-15)27-13-18(26)24-16-9-10-16;/h6-8,11,16H,9-10,12-14H2,1-5H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109452668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).