2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

C21H25F2N5O — CID 111083309

IUPAC2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)C(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25F2N5O/c22-17-3-1-15(2-4-17)13-16(20(24)29)14-26-21(25)28-11-9-27(10-12-28)19-7-5-18(23)6-8-19/h1-8,16H,9-14H2,(H2,24,29)(H2,25,26)
InChIKeyMNMDRCBDXRFQNW-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.75
Rot. Bonds6

About 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111083309) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111083309
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)C(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25F2N5O/c22-17-3-1-15(2-4-17)13-16(20(24)29)14-26-21(25)28-11-9-27(10-12-28)19-7-5-18(23)6-8-19/h1-8,16H,9-14H2,(H2,24,29)(H2,25,26)
InChIKeyMNMDRCBDXRFQNW-UHFFFAOYSA-N
XLogP1.75
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.75
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

4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663332
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111089178
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921

Frequently Asked Questions

What is the IUPAC name of 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111083309) is 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is NC(=O)C(C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is MNMDRCBDXRFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c22-17-3-1-15(2-4-17)13-16(20(24)29)14-26-21(25)28-11-9-27(10-12-28)19-7-5-18(23)6-8-19/h1-8,16H,9-14H2,(H2,24,29)(H2,25,26).
What are the key properties of 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111083309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).