1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine

C16H28F3N3O — CID 111990219

IUPAC1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N3O/c1-2-20-14(21-11-15(23)9-3-4-10-15)22-13-7-5-12(6-8-13)16(17,18)19/h12-13,23H,2-11H2,1H3,(H2,20,21,22)
InChIKeyBTSMPZXCASNNMV-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.97
Rot. Bonds4

About 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 111990219) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID111990219
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N3O/c1-2-20-14(21-11-15(23)9-3-4-10-15)22-13-7-5-12(6-8-13)16(17,18)19/h12-13,23H,2-11H2,1H3,(H2,20,21,22)
InChIKeyBTSMPZXCASNNMV-UHFFFAOYSA-N
XLogP2.97
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-3-(3-ethylcyclohexyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995647
N-cyclopropyl-3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111995111
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111990922
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111996825
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119152567
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119158314
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111993689
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111991183

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 111990219) is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is BTSMPZXCASNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-2-20-14(21-11-15(23)9-3-4-10-15)22-13-7-5-12(6-8-13)16(17,18)19/h12-13,23H,2-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 335.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 111990219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).