N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide

C20H32FN5O — CID 111148661

IUPACN,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H32FN5O/c1-4-22-20(23-12-11-19(27)24(5-2)6-3)26-15-13-25(14-16-26)18-10-8-7-9-17(18)21/h7-10H,4-6,11-16H2,1-3H3,(H,22,23)
InChIKeyKIUNQTPOBHBUGB-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.17
Rot. Bonds7

About N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide

N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide (PubChem CID 111148661) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
PubChem CID111148661
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC NameN,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H32FN5O/c1-4-22-20(23-12-11-19(27)24(5-2)6-3)26-15-13-25(14-16-26)18-10-8-7-9-17(18)21/h7-10H,4-6,11-16H2,1-3H3,(H,22,23)
InChIKeyKIUNQTPOBHBUGB-UHFFFAOYSA-N
XLogP2.17
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.17
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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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-fluorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149023
N-cyclopropyl-4-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N-ethyl-4-(2-fluorophenyl)-N'-(2-imidazol-1-ylethyl)piperazine-1-carboximidamide
CID 111148161
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 109415279

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide (CID 111148661) is N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)N(CC)CC)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide?
The InChIKey is KIUNQTPOBHBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O/c1-4-22-20(23-12-11-19(27)24(5-2)6-3)26-15-13-25(14-16-26)18-10-8-7-9-17(18)21/h7-10H,4-6,11-16H2,1-3H3,(H,22,23).
What are the key properties of N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide?
N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide has a molecular weight of 377.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111148661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).