acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide

C20H28N4O4 — CID 174431704

IUPACacetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIInChI=1S/C18H24N4O2.C2H4O2/c19-16(20)13-5-7-15(8-6-13)18(24)22-11-9-21(10-12-22)17(23)14-3-1-2-4-14;1-2(3)4/h5-8,14H,1-4,9-12H2,(H3,19,20);1H3,(H,3,4)
InChIKeyMAYAGRBRAYFSDT-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.54
Rot. Bonds3

About acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide

acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 174431704) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
PubChem CID174431704
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameacetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIInChI=1S/C18H24N4O2.C2H4O2/c19-16(20)13-5-7-15(8-6-13)18(24)22-11-9-21(10-12-22)17(23)14-3-1-2-4-14;1-2(3)4/h5-8,14H,1-4,9-12H2,(H3,19,20);1H3,(H,3,4)
InChIKeyMAYAGRBRAYFSDT-UHFFFAOYSA-N
XLogP1.54
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 162319671
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672880
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide (CID 174431704) is acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1.
What is the InChIKey of acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is MAYAGRBRAYFSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2H4O2/c19-16(20)13-5-7-15(8-6-13)18(24)22-11-9-21(10-12-22)17(23)14-3-1-2-4-14;1-2(3)4/h5-8,14H,1-4,9-12H2,(H3,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 388.47 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 174431704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).