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

C14H27F3N4 — CID 109472607

IUPAC2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-3-8-21-9-4-12(5-10-21)11-20-13(18-2)19-7-6-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyDNDCPSXQYVUEDY-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.23
Rot. Bonds6

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

2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472607) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472607
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-3-8-21-9-4-12(5-10-21)11-20-13(18-2)19-7-6-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyDNDCPSXQYVUEDY-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

N'-methyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539038
N-[N'-(cyclopropylmethyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176520828
N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536533
N'-tert-butyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536728
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230
N-(diaminomethylidene)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 83035532
4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 91659422

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472607) is 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCCN1CCC(CN/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DNDCPSXQYVUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-3-8-21-9-4-12(5-10-21)11-20-13(18-2)19-7-6-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).