2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C24H38N6O2 — CID 111366661

IUPAC2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H38N6O2/c1-4-25-24(29-13-11-28(12-14-29)18-22(31)27-19(2)3)26-16-20-7-5-8-21(15-20)17-30-10-6-9-23(30)32/h5,7-8,15,19H,4,6,9-14,16-18H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyDYWPKRNRKQRSBC-UHFFFAOYSA-N
MW442.61 g/mol
LogP1.42
Rot. Bonds8

About 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111366661) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111366661
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H38N6O2/c1-4-25-24(29-13-11-28(12-14-29)18-22(31)27-19(2)3)26-16-20-7-5-8-21(15-20)17-30-10-6-9-23(30)32/h5,7-8,15,19H,4,6,9-14,16-18H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyDYWPKRNRKQRSBC-UHFFFAOYSA-N
XLogP1.42
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
methyl 1-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253443
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111984772
N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
CID 119159958
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746719
1-ethyl-3-(6-methylheptan-2-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111172979
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111319468
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111052747
N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111366661) is 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is DYWPKRNRKQRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-4-25-24(29-13-11-28(12-14-29)18-22(31)27-19(2)3)26-16-20-7-5-8-21(15-20)17-30-10-6-9-23(30)32/h5,7-8,15,19H,4,6,9-14,16-18H2,1-3H3,(H,25,26)(H,27,31).
What are the key properties of 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 442.61 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111366661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).