1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine

C15H31N3O — CID 111000387

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC(C)C(C)C
InChIInChI=1S/C15H31N3O/c1-5-16-14(18-13(4)12(2)3)17-11-15(19)9-7-6-8-10-15/h12-13,19H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyCHGCHQDXYYAPKX-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.28
Rot. Bonds5

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000387) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000387
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC(C)C(C)C
InChIInChI=1S/C15H31N3O/c1-5-16-14(18-13(4)12(2)3)17-11-15(19)9-7-6-8-10-15/h12-13,19H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyCHGCHQDXYYAPKX-UHFFFAOYSA-N
XLogP2.28
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.28
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'}

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319760
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111321973
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-ynylguanidine
CID 119156565
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-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111838193
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine (CID 111000387) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine is CCN/C(=N\CC1(O)CCCCC1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is CHGCHQDXYYAPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-5-16-14(18-13(4)12(2)3)17-11-15(19)9-7-6-8-10-15/h12-13,19H,5-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 269.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).