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

C24H30FN5O — CID 111165653

IUPACN-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FN5O/c1-26-24(30-14-12-29(13-15-30)22-10-8-20(25)9-11-22)27-17-18-4-2-7-21(16-18)28-23(31)19-5-3-6-19/h2,4,7-11,16,19H,3,5-6,12-15,17H2,1H3,(H,26,27)(H,28,31)
InChIKeyVBMAJVOAUKDSIR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.46
Rot. Bonds5

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

N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111165653) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111165653
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC NameN-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FN5O/c1-26-24(30-14-12-29(13-15-30)22-10-8-20(25)9-11-22)27-17-18-4-2-7-21(16-18)28-23(31)19-5-3-6-19/h2,4,7-11,16,19H,3,5-6,12-15,17H2,1H3,(H,26,27)(H,28,31)
InChIKeyVBMAJVOAUKDSIR-UHFFFAOYSA-N
XLogP3.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.46
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]cyclobutanecarboxamide
CID 111046891
ethyl 4-[N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162838
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253354
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
N-[3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110960881
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 55697273
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111165653) is N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is C/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is VBMAJVOAUKDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-26-24(30-14-12-29(13-15-30)22-10-8-20(25)9-11-22)27-17-18-4-2-7-21(16-18)28-23(31)19-5-3-6-19/h2,4,7-11,16,19H,3,5-6,12-15,17H2,1H3,(H,26,27)(H,28,31).
What are the key properties of N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111165653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).