N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C18H32N4OS — CID 111581369

IUPACN-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H32N4OS/c1-7-19-16(21-11-10-20-15(23)17(2,3)4)22-13-18(5,6)14-9-8-12-24-14/h8-9,12H,7,10-11,13H2,1-6H3,(H,20,23)(H2,19,21,22)
InChIKeyRLVBQUUOHPPBDY-UHFFFAOYSA-N
MW352.55 g/mol
LogP2.74
Rot. Bonds7

About N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111581369) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111581369
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H32N4OS/c1-7-19-16(21-11-10-20-15(23)17(2,3)4)22-13-18(5,6)14-9-8-12-24-14/h8-9,12H,7,10-11,13H2,1-6H3,(H,20,23)(H2,19,21,22)
InChIKeyRLVBQUUOHPPBDY-UHFFFAOYSA-N
XLogP2.74
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 52.74
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

tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581755
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582014
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582841
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581696

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111581369) is N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CC(C)(C)c1cccs1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is RLVBQUUOHPPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-7-19-16(21-11-10-20-15(23)17(2,3)4)22-13-18(5,6)14-9-8-12-24-14/h8-9,12H,7,10-11,13H2,1-6H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 352.55 g/mol, XLogP of 2.74, 7 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-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111581369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).