N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide

C22H27N5O2 — CID 111912872

IUPACN-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H27N5O2/c1-16(28)25-18-10-8-17(9-11-18)12-13-24-22(23-2)26-19-14-21(29)27(15-19)20-6-4-3-5-7-20/h3-11,19H,12-15H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyJWHBLCUCMKCVPW-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.16
Rot. Bonds6

About N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111912872) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111912872
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C22H27N5O2/c1-16(28)25-18-10-8-17(9-11-18)12-13-24-22(23-2)26-19-14-21(29)27(15-19)20-6-4-3-5-7-20/h3-11,19H,12-15H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyJWHBLCUCMKCVPW-UHFFFAOYSA-N
XLogP2.16
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912711
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394946
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913002
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913660
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912640
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111316338

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111912872) is N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is JWHBLCUCMKCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16(28)25-18-10-8-17(9-11-18)12-13-24-22(23-2)26-19-14-21(29)27(15-19)20-6-4-3-5-7-20/h3-11,19H,12-15H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111912872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).