2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

C15H30FN5O — CID 110036359

IUPAC2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C15H30FN5O/c1-4-21-10-5-7-13(21)11-18-15(17-9-6-8-16)19-12-14(22)20(2)3/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyMRZAMGZEYGVVFM-UHFFFAOYSA-N
MW315.44 g/mol
LogP0.45
Rot. Bonds8

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110036359) has the molecular formula C15H30FN5O and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110036359
Molecular FormulaC15H30FN5O
Molecular Weight315.44 g/mol
Exact Mass315.24
IUPAC Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C15H30FN5O/c1-4-21-10-5-7-13(21)11-18-15(17-9-6-8-16)19-12-14(22)20(2)3/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyMRZAMGZEYGVVFM-UHFFFAOYSA-N
XLogP0.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.45
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

N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377744
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377745
2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109378106
2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109378107
N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 109471860
N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 109471861
1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109473052
1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109473053
N-(3-fluoropropyl)-N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109643061
N-ethyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N'-(5,5,5-trifluoropentyl)piperazine-1-carboximidamide
CID 109643439
N-(2,2-difluoroethyl)-N'-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109644063
N-ethyl-N'-(3-fluoropropyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109644169

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110036359) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCF.
What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MRZAMGZEYGVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30FN5O/c1-4-21-10-5-7-13(21)11-18-15(17-9-6-8-16)19-12-14(22)20(2)3/h13H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 315.44 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).