N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C19H27N5OS — CID 111673888

IUPACN-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C19H27N5OS/c1-3-21-19(24-13-15(2)12-17-7-5-11-26-17)23-10-9-22-18(25)16-6-4-8-20-14-16/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyXDLVOWKSSIIMRA-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.31
Rot. Bonds9

About N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111673888) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111673888
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C19H27N5OS/c1-3-21-19(24-13-15(2)12-17-7-5-11-26-17)23-10-9-22-18(25)16-6-4-8-20-14-16/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyXDLVOWKSSIIMRA-UHFFFAOYSA-N
XLogP2.31
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.31
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

N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111674371
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673576
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111283683
N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111622238
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111666559
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111170543

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111673888) is N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CC(C)Cc1cccs1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is XDLVOWKSSIIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-3-21-19(24-13-15(2)12-17-7-5-11-26-17)23-10-9-22-18(25)16-6-4-8-20-14-16/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 2.31, 9 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'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111673888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).