acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine

C16H27N3O2 — CID 174619507

IUPACacetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine
SMILESCC(=O)O.CCc1cc(CC)cc(C2CC2)c1.[H]N=C(N)N
InChIInChI=1S/C13H18.C2H4O2.CH5N3/c1-3-10-7-11(4-2)9-13(8-10)12-5-6-12;1-2(3)4;2-1(3)4/h7-9,12H,3-6H2,1-2H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyLUDBFPNLSVUXJW-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.62
Rot. Bonds3

About acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine

acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine (PubChem CID 174619507) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine.

Molecular Properties

Compound Nameacetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine
PubChem CID174619507
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameacetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine
SMILESCC(=O)O.CCc1cc(CC)cc(C2CC2)c1.[H]N=C(N)N
InChIInChI=1S/C13H18.C2H4O2.CH5N3/c1-3-10-7-11(4-2)9-13(8-10)12-5-6-12;1-2(3)4;2-1(3)4/h7-9,12H,3-6H2,1-2H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyLUDBFPNLSVUXJW-UHFFFAOYSA-N
XLogP2.62
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.62
H-Bond Donors ≤ 54
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

carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
4-cyclopropyl-6-ethylpyridine-2-carboxamide
CID 170574982
acetic acid;pentakis(guanidine)
CID 174792068
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
4-(5-ethyl-3-pyridinyl)piperidine-1-carboxylic acid
CID 150860508
1,3,5-tricyclopropylbenzene
CID 13056331
4-(3-ethyl-5-fluorophenyl)piperidine
CID 84779770
ethylbenzene;guanidine;methyl acetate
CID 174603954
(E)-1-[4-(3-ethylphenyl)cyclohexyl]-3-phenylprop-2-en-1-one
CID 89126413
[3-cyclopropyl-5-(2-methylpropyl)phenyl]methanol
CID 118268824
ethyl 2-cyclopropyl-6-ethyl-5-methylpyridine-3-carboxylate
CID 116533542
1-cyclopropyl-4-ethylbenzene;ethane;methane
CID 176955448

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine?
The IUPAC name of acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine (CID 174619507) is acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine.
What is the SMILES notation for acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine?
The canonical SMILES for acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine is CC(=O)O.CCc1cc(CC)cc(C2CC2)c1.[H]N=C(N)N.
What is the InChIKey of acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine?
The InChIKey is LUDBFPNLSVUXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C2H4O2.CH5N3/c1-3-10-7-11(4-2)9-13(8-10)12-5-6-12;1-2(3)4;2-1(3)4/h7-9,12H,3-6H2,1-2H3;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine?
acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-cyclopropyl-3,5-diethylbenzene;guanidine is sourced from PubChem (CID 174619507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).