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

C16H30F3N5O — CID 109376195

IUPAC2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25)
InChIKeyVXPKYPSUJJZHPW-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.29
Rot. Bonds4

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

2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (PubChem CID 109376195) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
PubChem CID109376195
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25)
InChIKeyVXPKYPSUJJZHPW-UHFFFAOYSA-N
XLogP1.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide (CID 109376195) is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
The InChIKey is VXPKYPSUJJZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25).
What are the key properties of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide has a molecular weight of 365.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 109376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).