N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide

C17H29N5O — CID 111942003

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCCC(=O)N(CC)CC
InChIInChI=1S/C17H29N5O/c1-5-18-17(19-12-11-16(23)22(6-2)7-3)20-13-15-10-8-9-14(4)21-15/h8-10H,5-7,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyMCPSFKIQYMKTAL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.70
Rot. Bonds8

About N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111942003) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111942003
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCCC(=O)N(CC)CC
InChIInChI=1S/C17H29N5O/c1-5-18-17(19-12-11-16(23)22(6-2)7-3)20-13-15-10-8-9-14(4)21-15/h8-10H,5-7,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyMCPSFKIQYMKTAL-UHFFFAOYSA-N
XLogP1.70
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
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

1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111162120
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416937
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
3-[[N'-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941492
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941834
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906373
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide (CID 111942003) is N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1cccc(C)n1)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is MCPSFKIQYMKTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-5-18-17(19-12-11-16(23)22(6-2)7-3)20-13-15-10-8-9-14(4)21-15/h8-10H,5-7,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 319.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111942003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).