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

C21H35N5O — CID 111900947

IUPAC1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C21H35N5O/c1-5-22-21(24-16-18-10-6-9-17(2)15-18)23-12-8-14-26-13-7-11-19(26)20(27)25(3)4/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyYONNTKOGJGSTIE-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.99
Rot. Bonds8

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

1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111900947) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111900947
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C21H35N5O/c1-5-22-21(24-16-18-10-6-9-17(2)15-18)23-12-8-14-26-13-7-11-19(26)20(27)25(3)4/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyYONNTKOGJGSTIE-UHFFFAOYSA-N
XLogP1.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110970195
1-[3-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358778
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'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111890005
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111890004
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'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111330449

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111900947) is 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\Cc1cccc(C)c1)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is YONNTKOGJGSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-5-22-21(24-16-18-10-6-9-17(2)15-18)23-12-8-14-26-13-7-11-19(26)20(27)25(3)4/h6,9-10,15,19H,5,7-8,11-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 373.55 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111900947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).