2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide

C18H28N4O — CID 111739450

IUPAC2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)N1CCC(C)(C)C1
InChIInChI=1S/C18H28N4O/c1-18(2)10-12-22(14-18)17(19-3)21-13-16(23)20-11-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyVPZKHKGRGCKUNA-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.65
Rot. Bonds5

About 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111739450) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111739450
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)N1CCC(C)(C)C1
InChIInChI=1S/C18H28N4O/c1-18(2)10-12-22(14-18)17(19-3)21-13-16(23)20-11-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyVPZKHKGRGCKUNA-UHFFFAOYSA-N
XLogP1.65
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.65
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-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111739057
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739735
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111739450) is 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(/NCC(=O)NCCc1ccccc1)N1CCC(C)(C)C1.
What is the InChIKey of 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is VPZKHKGRGCKUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-18(2)10-12-22(14-18)17(19-3)21-13-16(23)20-11-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 316.45 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111739450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).