2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

C15H29F3N4 — CID 109472301

IUPAC2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyYHUXHCZUKMQPFW-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.62
Rot. Bonds7

About 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472301) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472301
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyYHUXHCZUKMQPFW-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[N'-(cyclopropylmethyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176520828
N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-methyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168701
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
N'-propan-2-yl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538461
N'-tert-butyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538462
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230
N-(diaminomethylidene)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 83035531
4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 91659422

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472301) is 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YHUXHCZUKMQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).