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

C15H29F3N4 — CID 109474591

IUPAC1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-3-9-22-10-5-13(6-11-22)12-21-14(19-4-2)20-8-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyQJCMYYXIDAVMHR-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.62
Rot. Bonds7

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

1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474591) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474591
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-3-9-22-10-5-13(6-11-22)12-21-14(19-4-2)20-8-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyQJCMYYXIDAVMHR-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': '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 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474591) is 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCCN1CCC(C/N=C(\NCC)NCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QJCMYYXIDAVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-3-9-22-10-5-13(6-11-22)12-21-14(19-4-2)20-8-7-15(16,17)18/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-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 1-ethyl-2-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).