1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine

C15H31N3O — CID 99816266

IUPAC1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine
SMILESCC(C)CCC[C@H](C)N/C(N)=N/CC1CCOCC1
InChIInChI=1S/C15H31N3O/c1-12(2)5-4-6-13(3)18-15(16)17-11-14-7-9-19-10-8-14/h12-14H,4-11H2,1-3H3,(H3,16,17,18)/t13-/m0/s1
InChIKeyYSXSGXQHYHHUHU-ZDUSSCGKSA-N
MW269.43 g/mol
LogP2.53
Rot. Bonds7

About 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine

1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine (PubChem CID 99816266) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine
PubChem CID99816266
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine
SMILESCC(C)CCC[C@H](C)N/C(N)=N/CC1CCOCC1
InChIInChI=1S/C15H31N3O/c1-12(2)5-4-6-13(3)18-15(16)17-11-14-7-9-19-10-8-14/h12-14H,4-11H2,1-3H3,(H3,16,17,18)/t13-/m0/s1
InChIKeyYSXSGXQHYHHUHU-ZDUSSCGKSA-N
XLogP2.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.53
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

2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065519
1-(6-methylheptan-2-yl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111065722
1-(6-methylheptan-2-yl)-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111802199
2-[2-[cyclopropyl(methyl)amino]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111099072
2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027175
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033501
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111096484
2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111075413
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094891
[5-methyl-1-(oxan-4-yl)hexan-2-yl]hydrazine
CID 105207471

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine (CID 99816266) is 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine is CC(C)CCC[C@H](C)N/C(N)=N/CC1CCOCC1.
What is the InChIKey of 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine?
The InChIKey is YSXSGXQHYHHUHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H31N3O/c1-12(2)5-4-6-13(3)18-15(16)17-11-14-7-9-19-10-8-14/h12-14H,4-11H2,1-3H3,(H3,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine?
1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine has a molecular weight of 269.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 99816266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).