N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H36F3N5 — CID 109376245

IUPACN'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5/c1-16-7-6-10-25(15-16)9-5-4-8-24-18(23-3)27-13-11-26(12-14-27)17(2)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24)
InChIKeyQZJNJAMGURSGOB-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.64
Rot. Bonds6

About N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376245) has the molecular formula C19H36F3N5 and a molecular weight of 391.53 g/mol. Its IUPAC name is N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376245
Molecular FormulaC19H36F3N5
Molecular Weight391.53 g/mol
Exact Mass391.29
IUPAC NameN'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5/c1-16-7-6-10-25(15-16)9-5-4-8-24-18(23-3)27-13-11-26(12-14-27)17(2)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24)
InChIKeyQZJNJAMGURSGOB-UHFFFAOYSA-N
XLogP2.64
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N',3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111145115
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate
CID 109377153
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376060
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109377152
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377022
ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377145
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376245) is N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCCN1CCCC(C)C1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is QZJNJAMGURSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5/c1-16-7-6-10-25(15-16)9-5-4-8-24-18(23-3)27-13-11-26(12-14-27)17(2)19(20,21)22/h16-17H,4-15H2,1-3H3,(H,23,24).
What are the key properties of N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 391.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).