N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C25H35IN4O2 — CID 109481562

IUPACN-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C25H34N4O2.HI/c1-18-9-6-7-12-21(18)22-17-29(13-14-31-22)24(26-5)27-16-19-10-8-11-20(15-19)23(30)28-25(2,3)4;/h6-12,15,22H,13-14,16-17H2,1-5H3,(H,26,27)(H,28,30);1H
InChIKeyLFZATXMCMUDWOB-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.29
Rot. Bonds4

About N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109481562) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109481562
Molecular FormulaC25H35IN4O2
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC NameN-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C25H34N4O2.HI/c1-18-9-6-7-12-21(18)22-17-29(13-14-31-22)24(26-5)27-16-19-10-8-11-20(15-19)23(30)28-25(2,3)4;/h6-12,15,22H,13-14,16-17H2,1-5H3,(H,26,27)(H,28,30);1H
InChIKeyLFZATXMCMUDWOB-UHFFFAOYSA-N
XLogP4.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.29
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-ethyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide
CID 109479489
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480848
2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109480134
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480916
3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109480994
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348
(2S)-N-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methylphenyl)morpholine-4-carboxamide
CID 95934151
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481859
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480032
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 110984885

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 109481562) is N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is LFZATXMCMUDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-18-9-6-7-12-21(18)22-17-29(13-14-31-22)24(26-5)27-16-19-10-8-11-20(15-19)23(30)28-25(2,3)4;/h6-12,15,22H,13-14,16-17H2,1-5H3,(H,26,27)(H,28,30);1H.
What are the key properties of N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109481562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).