N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide

C19H35N7O2 — CID 111942035

IUPACN,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCC(=O)N(CC)CC
InChIInChI=1S/C19H35N7O2/c1-4-20-18(22-13-11-17(27)24(5-2)6-3)21-12-9-15-26-19(28)25-14-8-7-10-16(25)23-26/h4-15H2,1-3H3,(H2,20,21,22)
InChIKeyDUBLJOCXBLFFDV-UHFFFAOYSA-N
MW393.54 g/mol
LogP0.58
Rot. Bonds10

About N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111942035) has the molecular formula C19H35N7O2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide
PubChem CID111942035
Molecular FormulaC19H35N7O2
Molecular Weight393.54 g/mol
Exact Mass393.29
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCC(=O)N(CC)CC
InChIInChI=1S/C19H35N7O2/c1-4-20-18(22-13-11-17(27)24(5-2)6-3)21-12-9-15-26-19(28)25-14-8-7-10-16(25)23-26/h4-15H2,1-3H3,(H2,20,21,22)
InChIKeyDUBLJOCXBLFFDV-UHFFFAOYSA-N
XLogP0.58
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111896020
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111146906
1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
CID 111125003
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111279202
1-cyclohexyl-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 110959159
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111277006
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111409537
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111189974
4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874411
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111137723
N-ethyl-3,5-dimethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide
CID 111153611

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide (CID 111942035) is N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is DUBLJOCXBLFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O2/c1-4-20-18(22-13-11-17(27)24(5-2)6-3)21-12-9-15-26-19(28)25-14-8-7-10-16(25)23-26/h4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 393.54 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111942035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).