N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide

C24H33N5O — CID 110961855

IUPACN-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H33N5O/c1-24(2,3)27-22(30)20-10-8-9-19(17-20)18-26-23(25-4)29-15-13-28(14-16-29)21-11-6-5-7-12-21/h5-12,17H,13-16,18H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyMCDVFWUFLKVSKO-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.11
Rot. Bonds4

About N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide (PubChem CID 110961855) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
PubChem CID110961855
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC NameN-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H33N5O/c1-24(2,3)27-22(30)20-10-8-9-19(17-20)18-26-23(25-4)29-15-13-28(14-16-29)21-11-6-5-7-12-21/h5-12,17H,13-16,18H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyMCDVFWUFLKVSKO-UHFFFAOYSA-N
XLogP3.11
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.11
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'}

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Related Compounds

N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148762
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
N-tert-butyl-3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 110984885
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
N-tert-butyl-3-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109453905
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962158
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109481562
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
N-methyl-3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111207193

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide (CID 110961855) is N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The InChIKey is MCDVFWUFLKVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-24(2,3)27-22(30)20-10-8-9-19(17-20)18-26-23(25-4)29-15-13-28(14-16-29)21-11-6-5-7-12-21/h5-12,17H,13-16,18H2,1-4H3,(H,25,26)(H,27,30).
What are the key properties of N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 3.11, 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-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 110961855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).