N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide

C18H32N4OS — CID 111582014

IUPACN-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC(C)CC
InChIInChI=1S/C18H32N4OS/c1-6-14(3)22-16(23)10-11-20-17(19-7-2)21-13-18(4,5)15-9-8-12-24-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyVOGBQKZFFJZWEL-UHFFFAOYSA-N
MW352.55 g/mol
LogP2.89
Rot. Bonds9

About N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111582014) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111582014
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC(C)CC
InChIInChI=1S/C18H32N4OS/c1-6-14(3)22-16(23)10-11-20-17(19-7-2)21-13-18(4,5)15-9-8-12-24-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyVOGBQKZFFJZWEL-UHFFFAOYSA-N
XLogP2.89
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
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-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109419311
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111581883
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756
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
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582841
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide (CID 111582014) is N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(C)(C)c1cccs1)NCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is VOGBQKZFFJZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-6-14(3)22-16(23)10-11-20-17(19-7-2)21-13-18(4,5)15-9-8-12-24-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 352.55 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111582014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).