N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C22H37N5O — CID 111326122

IUPACN-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C22H37N5O/c1-5-23-21(25-14-13-24-20(28)22(2,3)4)26-17-19(27-15-9-10-16-27)18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-17H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyDTJLNWBXYOEAIU-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.54
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111326122) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111326122
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C22H37N5O/c1-5-23-21(25-14-13-24-20(28)22(2,3)4)26-17-19(27-15-9-10-16-27)18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-17H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyDTJLNWBXYOEAIU-UHFFFAOYSA-N
XLogP2.54
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111342687
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325999
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326545
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111011003
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111326122) is N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is DTJLNWBXYOEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-5-23-21(25-14-13-24-20(28)22(2,3)4)26-17-19(27-15-9-10-16-27)18-11-7-6-8-12-18/h6-8,11-12,19H,5,9-10,13-17H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 387.57 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111326122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).