N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide

C21H33N5O2 — CID 111010085

IUPACN,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C21H33N5O2/c1-5-22-21(24(4)16-20(28)25(6-2)7-3)23-15-17-10-12-18(13-11-17)26-14-8-9-19(26)27/h10-13H,5-9,14-16H2,1-4H3,(H,22,23)
InChIKeyVWWOHABJWJBIGP-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.08
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111010085) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111010085
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C21H33N5O2/c1-5-22-21(24(4)16-20(28)25(6-2)7-3)23-15-17-10-12-18(13-11-17)26-14-8-9-19(26)27/h10-13H,5-9,14-16H2,1-4H3,(H,22,23)
InChIKeyVWWOHABJWJBIGP-UHFFFAOYSA-N
XLogP2.08
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
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,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111241028
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109421935
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501674
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
N-ethyl-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955181
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412323
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide (CID 111010085) is N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is VWWOHABJWJBIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-22-21(24(4)16-20(28)25(6-2)7-3)23-15-17-10-12-18(13-11-17)26-14-8-9-19(26)27/h10-13H,5-9,14-16H2,1-4H3,(H,22,23).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 387.53 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111010085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).