acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid

C18H24ClN3O4 — CID 174841638

IUPACacetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid
SMILESCC(=O)O.ClCc1ccccc1.O=C(O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C8H8O2.C7H7Cl.C2H4O2.CH5N3/c9-8(10)6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3)4/h1-5H,6H2,(H,9,10);1-5H,6H2;1H3,(H,3,4);(H5,2,3,4)
InChIKeyBXBFIPQWQLOEPE-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.67
Rot. Bonds3

About acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid

acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid (PubChem CID 174841638) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid.

Molecular Properties

Compound Nameacetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid
PubChem CID174841638
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Nameacetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid
SMILESCC(=O)O.ClCc1ccccc1.O=C(O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C8H8O2.C7H7Cl.C2H4O2.CH5N3/c9-8(10)6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3)4/h1-5H,6H2,(H,9,10);1-5H,6H2;1H3,(H,3,4);(H5,2,3,4)
InChIKeyBXBFIPQWQLOEPE-UHFFFAOYSA-N
XLogP2.67
TPSA150.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro hypochlorite;2-phenylacetic acid
CID 174297587
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
acetic acid;2-oxo-3-phenylpropanamide
CID 143555968
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
ethyl carbamate;2-phenylacetic acid
CID 153376104
2-phenylacetic acid;propanedioic acid
CID 159349511

Frequently Asked Questions

What is the IUPAC name of acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid?
The IUPAC name of acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid (CID 174841638) is acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid.
What is the SMILES notation for acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid?
The canonical SMILES for acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid is CC(=O)O.ClCc1ccccc1.O=C(O)Cc1ccccc1.[H]N=C(N)N.
What is the InChIKey of acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid?
The InChIKey is BXBFIPQWQLOEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H7Cl.C2H4O2.CH5N3/c9-8(10)6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;2-1(3)4/h1-5H,6H2,(H,9,10);1-5H,6H2;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid?
acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid has a molecular weight of 381.86 g/mol, XLogP of 2.67, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid is sourced from PubChem (CID 174841638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).