1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C19H39N5O — CID 111096953

IUPAC1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCCCCCCCN/C(N)=N/CCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C19H39N5O/c1-4-5-6-7-8-9-13-21-19(20)22-14-11-16-24-15-10-12-17(24)18(25)23(2)3/h17H,4-16H2,1-3H3,(H3,20,21,22)
InChIKeyFCSJSZSENHCRRH-UHFFFAOYSA-N
MW353.56 g/mol
LogP2.19
Rot. Bonds12

About 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111096953) has the molecular formula C19H39N5O and a molecular weight of 353.56 g/mol. Its IUPAC name is 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111096953
Molecular FormulaC19H39N5O
Molecular Weight353.56 g/mol
Exact Mass353.32
IUPAC Name1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCCCCCCCN/C(N)=N/CCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C19H39N5O/c1-4-5-6-7-8-9-13-21-19(20)22-14-11-16-24-15-10-12-17(24)18(25)23(2)3/h17H,4-16H2,1-3H3,(H3,20,21,22)
InChIKeyFCSJSZSENHCRRH-UHFFFAOYSA-N
XLogP2.19
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 52.19
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-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111195854
1-[3-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110030884
1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096948
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998
1-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111097020
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111096953) is 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCCCCCCCN/C(N)=N/CCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FCSJSZSENHCRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O/c1-4-5-6-7-8-9-13-21-19(20)22-14-11-16-24-15-10-12-17(24)18(25)23(2)3/h17H,4-16H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 353.56 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111096953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).