N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide

C22H29N5O3 — CID 111166443

IUPACN-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-23-22(24-11-10-20(28)25-17-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,2,10-15,17H2,1H3,(H,23,24)(H,25,28)
InChIKeyHVIHLUOVVKCDOU-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.71
Rot. Bonds7

About N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide

N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide (PubChem CID 111166443) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
PubChem CID111166443
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-2-23-22(24-11-10-20(28)25-17-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,2,10-15,17H2,1H3,(H,23,24)(H,25,28)
InChIKeyHVIHLUOVVKCDOU-UHFFFAOYSA-N
XLogP1.71
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167881
N-ethyl-4-(furan-2-carbonyl)-N'-(2-naphthalen-1-ylethyl)piperazine-1-carboximidamide
CID 111168209
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166415
N-ethyl-4-(furan-2-carbonyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993
methyl 1-[N'-[3-(benzylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253571
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111167297

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide (CID 111166443) is N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide?
The InChIKey is HVIHLUOVVKCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-23-22(24-11-10-20(28)25-17-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,2,10-15,17H2,1H3,(H,23,24)(H,25,28).
What are the key properties of N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide?
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide has a molecular weight of 411.51 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111166443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).