N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C21H43N5O2 — CID 111936331

IUPACN-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C21H43N5O2/c1-7-17(8-2)18(26-12-14-28-15-13-26)16-25-20(22-9-3)24-11-10-23-19(27)21(4,5)6/h17-18H,7-16H2,1-6H3,(H,23,27)(H2,22,24,25)
InChIKeyFLYUBHFDBJUHRP-UHFFFAOYSA-N
MW397.61 g/mol
LogP1.84
Rot. Bonds10

About N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111936331) has the molecular formula C21H43N5O2 and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111936331
Molecular FormulaC21H43N5O2
Molecular Weight397.61 g/mol
Exact Mass397.34
IUPAC NameN-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C21H43N5O2/c1-7-17(8-2)18(26-12-14-28-15-13-26)16-25-20(22-9-3)24-11-10-23-19(27)21(4,5)6/h17-18H,7-16H2,1-6H3,(H,23,27)(H2,22,24,25)
InChIKeyFLYUBHFDBJUHRP-UHFFFAOYSA-N
XLogP1.84
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine
CID 111936761
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111936282
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111936667
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111936492
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111936530
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936874
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886656
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936902
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111936331) is N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is FLYUBHFDBJUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2/c1-7-17(8-2)18(26-12-14-28-15-13-26)16-25-20(22-9-3)24-11-10-23-19(27)21(4,5)6/h17-18H,7-16H2,1-6H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 397.61 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).