N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide

C22H30N4 — CID 57380877

IUPACN'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
SMILESCCC(CC)/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N4/c1-3-19(4-2)24-22(23)18-10-12-21(13-11-18)26-16-14-25(15-17-26)20-8-6-5-7-9-20/h5-13,19H,3-4,14-17H2,1-2H3,(H2,23,24)
InChIKeyAFXYVXJPQYFFKX-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.91
Rot. Bonds6

About N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide

N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 57380877) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
PubChem CID57380877
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC NameN'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
SMILESCCC(CC)/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N4/c1-3-19(4-2)24-22(23)18-10-12-21(13-11-18)26-16-14-25(15-17-26)20-8-6-5-7-9-20/h5-13,19H,3-4,14-17H2,1-2H3,(H2,23,24)
InChIKeyAFXYVXJPQYFFKX-UHFFFAOYSA-N
XLogP3.91
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide (CID 57380877) is N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide is CCC(CC)/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is AFXYVXJPQYFFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-3-19(4-2)24-22(23)18-10-12-21(13-11-18)26-16-14-25(15-17-26)20-8-6-5-7-9-20/h5-13,19H,3-4,14-17H2,1-2H3,(H2,23,24).
What are the key properties of N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 350.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-3-yl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 57380877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).