N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide

C18H33F3N6O2 — CID 111365573

IUPACN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H33F3N6O2/c1-25(2)16(28)12-23-17(22-5-3-6-26-8-10-29-11-9-26)24-15-4-7-27(13-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeyNQNJIPYGOPQRDM-UHFFFAOYSA-N
MW422.50 g/mol
LogP-0.03
Rot. Bonds8

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide (PubChem CID 111365573) has the molecular formula C18H33F3N6O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
PubChem CID111365573
Molecular FormulaC18H33F3N6O2
Molecular Weight422.50 g/mol
Exact Mass422.26
IUPAC NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H33F3N6O2/c1-25(2)16(28)12-23-17(22-5-3-6-26-8-10-29-11-9-26)24-15-4-7-27(13-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeyNQNJIPYGOPQRDM-UHFFFAOYSA-N
XLogP-0.03
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376456
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376457
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376476
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376477
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376478
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376479
N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109376561
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377089
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109377248
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 109377249
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377745
2-[[(3-ethoxypropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109378468

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide (CID 111365573) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
The InChIKey is NQNJIPYGOPQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O2/c1-25(2)16(28)12-23-17(22-5-3-6-26-8-10-29-11-9-26)24-15-4-7-27(13-15)14-18(19,20)21/h15H,3-14H2,1-2H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide has a molecular weight of 422.50 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide is sourced from PubChem (CID 111365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).