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

C24H32N4O — CID 111723443

IUPACN-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C24H32N4O/c1-24(2,3)27-22(29)20-12-8-9-18(15-20)16-26-23(25-4)28-14-13-21(17-28)19-10-6-5-7-11-19/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyZYEMDPDFBRJGDM-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.78
Rot. Bonds4

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

N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide (PubChem CID 111723443) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
PubChem CID111723443
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC NameN-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C24H32N4O/c1-24(2,3)27-22(29)20-12-8-9-18(15-20)16-26-23(25-4)28-14-13-21(17-28)19-10-6-5-7-11-19/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyZYEMDPDFBRJGDM-UHFFFAOYSA-N
XLogP3.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723923
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-tert-butyl-3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109481562
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
N-tert-butyl-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148762
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723272
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
2-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992470
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-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide (CID 111723443) is N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The InChIKey is ZYEMDPDFBRJGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-24(2,3)27-22(29)20-12-8-9-18(15-20)16-26-23(25-4)28-14-13-21(17-28)19-10-6-5-7-11-19/h5-12,15,21H,13-14,16-17H2,1-4H3,(H,25,26)(H,27,29).
What are the key properties of N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide has a molecular weight of 392.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111723443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).