3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C21H36N6O — CID 111371255

IUPAC3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C21H36N6O/c1-4-22-21(23-12-7-15-27-14-6-5-8-18(27)3)24-13-11-20(28)26-19-10-9-17(2)16-25-19/h9-10,16,18H,4-8,11-15H2,1-3H3,(H2,22,23,24)(H,25,26,28)
InChIKeyRWEFWGBNYYSAOB-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.54
Rot. Bonds9

About 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111371255) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111371255
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C21H36N6O/c1-4-22-21(23-12-7-15-27-14-6-5-8-18(27)3)24-13-11-20(28)26-19-10-9-17(2)16-25-19/h9-10,16,18H,4-8,11-15H2,1-3H3,(H2,22,23,24)(H,25,26,28)
InChIKeyRWEFWGBNYYSAOB-UHFFFAOYSA-N
XLogP2.54
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.54
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

3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110972225
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111261352
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111906356
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111352873
N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111370327
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]butanamide
CID 111370291
3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111371255) is 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\CCCN1CCCCC1C)NCCC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is RWEFWGBNYYSAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-4-22-21(23-12-7-15-27-14-6-5-8-18(27)3)24-13-11-20(28)26-19-10-9-17(2)16-25-19/h9-10,16,18H,4-8,11-15H2,1-3H3,(H2,22,23,24)(H,25,26,28).
What are the key properties of 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 388.56 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111371255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).