N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide

C14H26F3N5O — CID 109376577

IUPACN,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H26F3N5O/c1-11(14(15,16)17)21-7-9-22(10-8-21)13(18-2)19-6-5-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyOMNCBENBMCHZDY-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.61
Rot. Bonds4

About N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide

N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide (PubChem CID 109376577) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
PubChem CID109376577
Molecular FormulaC14H26F3N5O
Molecular Weight337.39 g/mol
Exact Mass337.21
IUPAC NameN,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H26F3N5O/c1-11(14(15,16)17)21-7-9-22(10-8-21)13(18-2)19-6-5-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyOMNCBENBMCHZDY-UHFFFAOYSA-N
XLogP0.61
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide (CID 109376577) is N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The InChIKey is OMNCBENBMCHZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c1-11(14(15,16)17)21-7-9-22(10-8-21)13(18-2)19-6-5-12(23)20(3)4/h11H,5-10H2,1-4H3,(H,18,19).
What are the key properties of N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide has a molecular weight of 337.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide is sourced from PubChem (CID 109376577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).