N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide

C19H30N4O — CID 111724827

IUPACN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H30N4O/c1-15(2)18(24)21-10-11-22-19(20-3)23-12-9-17(14-23)13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyFKGPJYIHOJOLGR-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.90
Rot. Bonds6

About N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111724827) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111724827
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC NameN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H30N4O/c1-15(2)18(24)21-10-11-22-19(20-3)23-12-9-17(14-23)13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyFKGPJYIHOJOLGR-UHFFFAOYSA-N
XLogP1.90
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724690
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide (CID 111724827) is N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide is C/N=C(\NCCNC(=O)C(C)C)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is FKGPJYIHOJOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-15(2)18(24)21-10-11-22-19(20-3)23-12-9-17(14-23)13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 330.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111724827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).