3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

C11H21F3N4O — CID 109474551

IUPAC3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyAJWKXXWFAKRZFN-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.02
Rot. Bonds6

About 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 109474551) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID109474551
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyAJWKXXWFAKRZFN-UHFFFAOYSA-N
XLogP1.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109376106
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 109376349
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109376577
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109376818
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propylpropanamide
CID 109376819
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 109377240
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide
CID 109377241
N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109377447
N-butan-2-yl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378200

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 109474551) is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F.
What is the InChIKey of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is AJWKXXWFAKRZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17).
What are the key properties of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 282.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 109474551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).