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

C17H30F3N5O — CID 109376505

IUPACN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26)
InChIKeyBEKYEKFXMSAJDJ-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.44
Rot. Bonds6

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

N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide (PubChem CID 109376505) has the molecular formula C17H30F3N5O and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
PubChem CID109376505
Molecular FormulaC17H30F3N5O
Molecular Weight377.46 g/mol
Exact Mass377.24
IUPAC NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26)
InChIKeyBEKYEKFXMSAJDJ-UHFFFAOYSA-N
XLogP1.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.44
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-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109376504
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376651
1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide
CID 109376695
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109376866
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109376867
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109377192
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 109377193
N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377277
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109377611
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109377616
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 109377617
2-cyclopentyl-N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]acetamide
CID 109377773

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide (CID 109376505) is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide is C/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is BEKYEKFXMSAJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26).
What are the key properties of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 377.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 109376505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).