1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H31F2N5O — CID 109450599

IUPAC1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(\NCC1(C(=O)N(C)C)CCCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H31F2N5O/c1-24-20(25-15-21(8-4-5-9-21)19(29)26(2)3)28-12-10-27(11-13-28)18-14-16(22)6-7-17(18)23/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,24,25)
InChIKeyZVHHUHWSUDRDFX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.31
Rot. Bonds4

About 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 109450599) has the molecular formula C21H31F2N5O and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID109450599
Molecular FormulaC21H31F2N5O
Molecular Weight407.51 g/mol
Exact Mass407.25
IUPAC Name1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(\NCC1(C(=O)N(C)C)CCCC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H31F2N5O/c1-24-20(25-15-21(8-4-5-9-21)19(29)26(2)3)28-12-10-27(11-13-28)18-14-16(22)6-7-17(18)23/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,24,25)
InChIKeyZVHHUHWSUDRDFX-UHFFFAOYSA-N
XLogP2.31
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.31
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 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 109450599) is 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(\NCC1(C(=O)N(C)C)CCCC1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is ZVHHUHWSUDRDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O/c1-24-20(25-15-21(8-4-5-9-21)19(29)26(2)3)28-12-10-27(11-13-28)18-14-16(22)6-7-17(18)23/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,24,25).
What are the key properties of 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 109450599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).