2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine

C18H25N5O2 — CID 155512732

IUPAC2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine
SMILESCC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C18H25N5O2/c1-13-3-5-15(6-4-13)20-17(19)21-18(7-8-18)16(25)23-11-9-22(10-12-23)14(2)24/h3-6H,7-12H2,1-2H3,(H3,19,20,21)
InChIKeyGWKLFFRDFHVVKM-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.94
Rot. Bonds3

About 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine

2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine (PubChem CID 155512732) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine
PubChem CID155512732
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine
SMILESCC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C18H25N5O2/c1-13-3-5-15(6-4-13)20-17(19)21-18(7-8-18)16(25)23-11-9-22(10-12-23)14(2)24/h3-6H,7-12H2,1-2H3,(H3,19,20,21)
InChIKeyGWKLFFRDFHVVKM-UHFFFAOYSA-N
XLogP0.94
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine (CID 155512732) is 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine is CC(=O)N1CCN(C(=O)C2(/N=C(\N)Nc3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine?
The InChIKey is GWKLFFRDFHVVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-3-5-15(6-4-13)20-17(19)21-18(7-8-18)16(25)23-11-9-22(10-12-23)14(2)24/h3-6H,7-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine?
2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine has a molecular weight of 343.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylpiperazine-1-carbonyl)cyclopropyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 155512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).