N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide

C20H35N5OS — CID 111011559

IUPACN,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C20H35N5OS/c1-4-21-20(22-12-11-19(26)24(5-2)6-3)23-16-17(18-10-9-15-27-18)25-13-7-8-14-25/h9-10,15,17H,4-8,11-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyVLXAAZXQZKNKLK-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.70
Rot. Bonds10

About N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide (PubChem CID 111011559) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
PubChem CID111011559
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C20H35N5OS/c1-4-21-20(22-12-11-19(26)24(5-2)6-3)23-16-17(18-10-9-15-27-18)25-13-7-8-14-25/h9-10,15,17H,4-8,11-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyVLXAAZXQZKNKLK-UHFFFAOYSA-N
XLogP2.70
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.70
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

1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011881
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111012214
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111011573
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide (CID 111011559) is N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The InChIKey is VLXAAZXQZKNKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-4-21-20(22-12-11-19(26)24(5-2)6-3)23-16-17(18-10-9-15-27-18)25-13-7-8-14-25/h9-10,15,17H,4-8,11-14,16H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide has a molecular weight of 393.60 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111011559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).