N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

C22H28N4O2 — CID 111731583

IUPACN-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccccc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N4O2/c1-23-22(25-15-21(27)24-14-17-6-4-3-5-7-17)26-13-12-19(16-26)18-8-10-20(28-2)11-9-18/h3-11,19H,12-16H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyZDUZMJAETHGYMI-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.38
Rot. Bonds6

About N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (PubChem CID 111731583) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
PubChem CID111731583
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCc1ccccc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H28N4O2/c1-23-22(25-15-21(27)24-14-17-6-4-3-5-7-17)26-13-12-19(16-26)18-8-10-20(28-2)11-9-18/h3-11,19H,12-16H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyZDUZMJAETHGYMI-UHFFFAOYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.38
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-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731081
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide
CID 111210945
N-(2-methoxyethyl)-2-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]acetamide
CID 111722929
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111732059
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (CID 111731583) is N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is C/N=C(\NCC(=O)NCc1ccccc1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The InChIKey is ZDUZMJAETHGYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-23-22(25-15-21(27)24-14-17-6-4-3-5-7-17)26-13-12-19(16-26)18-8-10-20(28-2)11-9-18/h3-11,19H,12-16H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide has a molecular weight of 380.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is sourced from PubChem (CID 111731583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).