1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C19H32N6O — CID 110970195

IUPAC1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C19H32N6O/c1-4-20-19(23-15-16-9-5-6-11-21-16)22-12-8-14-25-13-7-10-17(25)18(26)24(2)3/h5-6,9,11,17H,4,7-8,10,12-15H2,1-3H3,(H2,20,22,23)
InChIKeyCASCBGNAYBEBIZ-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.08
Rot. Bonds8

About 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 110970195) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID110970195
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C19H32N6O/c1-4-20-19(23-15-16-9-5-6-11-21-16)22-12-8-14-25-13-7-10-17(25)18(26)24(2)3/h5-6,9,11,17H,4,7-8,10,12-15H2,1-3H3,(H2,20,22,23)
InChIKeyCASCBGNAYBEBIZ-UHFFFAOYSA-N
XLogP1.08
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.08
H-Bond Donors ≤ 52
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

1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111900947
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111536258
1-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111525511
1-[3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
(2R)-N,N-dimethyl-1-[3-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 95338435
(2R)-N,N-dimethyl-1-[3-[[(Z)-3-pyridin-2-ylprop-2-enoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 98481387
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111890005
1-[3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111403905

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 110970195) is 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\Cc1ccccn1)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is CASCBGNAYBEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-4-20-19(23-15-16-9-5-6-11-21-16)22-12-8-14-25-13-7-10-17(25)18(26)24(2)3/h5-6,9,11,17H,4,7-8,10,12-15H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 360.51 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110970195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).