1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C19H34F3N7 — CID 111771466

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)CCCN(CC)CC
InChIInChI=1S/C19H34F3N7/c1-5-23-17(27-15(4)9-8-14-29(6-2)7-3)25-12-13-26-18-24-11-10-16(28-18)19(20,21)22/h10-11,15H,5-9,12-14H2,1-4H3,(H2,23,25,27)(H,24,26,28)
InChIKeyODKLUALJYBHNSS-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.97
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111771466) has the molecular formula C19H34F3N7 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111771466
Molecular FormulaC19H34F3N7
Molecular Weight417.52 g/mol
Exact Mass417.28
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)CCCN(CC)CC
InChIInChI=1S/C19H34F3N7/c1-5-23-17(27-15(4)9-8-14-29(6-2)7-3)25-12-13-26-18-24-11-10-16(28-18)19(20,21)22/h10-11,15H,5-9,12-14H2,1-4H3,(H2,23,25,27)(H,24,26,28)
InChIKeyODKLUALJYBHNSS-UHFFFAOYSA-N
XLogP2.97
TPSA77.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773979
1-N,1-N-diethyl-4-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,4-diamine
CID 60732509
1-ethyl-2-pentyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111772123
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110998074
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773138
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110999019
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110998741
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
CID 110998178
2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
CID 110999053
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110997573

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111771466) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is CCN/C(=N\CCNc1nccc(C(F)(F)F)n1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is ODKLUALJYBHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N7/c1-5-23-17(27-15(4)9-8-14-29(6-2)7-3)25-12-13-26-18-24-11-10-16(28-18)19(20,21)22/h10-11,15H,5-9,12-14H2,1-4H3,(H2,23,25,27)(H,24,26,28).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 417.52 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111771466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).