N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

C23H28FN5O — CID 111046891

IUPACN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN5O/c24-19-7-9-21(10-8-19)28-11-13-29(14-12-28)23(25)26-16-17-3-1-6-20(15-17)27-22(30)18-4-2-5-18/h1,3,6-10,15,18H,2,4-5,11-14,16H2,(H2,25,26)(H,27,30)
InChIKeyPJVBOKPENXRWDT-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.20
Rot. Bonds5

About N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111046891) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111046891
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC NameN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN5O/c24-19-7-9-21(10-8-19)28-11-13-29(14-12-28)23(25)26-16-17-3-1-6-20(15-17)27-22(30)18-4-2-5-18/h1,3,6-10,15,18H,2,4-5,11-14,16H2,(H2,25,26)(H,27,30)
InChIKeyPJVBOKPENXRWDT-UHFFFAOYSA-N
XLogP3.20
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.20
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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Related Compounds

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111083100
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111165653
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 55697273
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 120728079
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N-[3-[[[amino(propylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046823
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111046891) is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is PJVBOKPENXRWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c24-19-7-9-21(10-8-19)28-11-13-29(14-12-28)23(25)26-16-17-3-1-6-20(15-17)27-22(30)18-4-2-5-18/h1,3,6-10,15,18H,2,4-5,11-14,16H2,(H2,25,26)(H,27,30).
What are the key properties of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111046891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).