pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate

C19H24N6O2 — CID 174379453

IUPACpyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate
SMILESN/C(=N\C(Cc1ccccc1)C(=O)Oc1cccnc1)NN1CCNCC1
InChIInChI=1S/C19H24N6O2/c20-19(24-25-11-9-21-10-12-25)23-17(13-15-5-2-1-3-6-15)18(26)27-16-7-4-8-22-14-16/h1-8,14,17,21H,9-13H2,(H3,20,23,24)
InChIKeyJCMOUVMWFZEHPM-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.32
Rot. Bonds6

About pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate

pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate (PubChem CID 174379453) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate
PubChem CID174379453
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Namepyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate
SMILESN/C(=N\C(Cc1ccccc1)C(=O)Oc1cccnc1)NN1CCNCC1
InChIInChI=1S/C19H24N6O2/c20-19(24-25-11-9-21-10-12-25)23-17(13-15-5-2-1-3-6-15)18(26)27-16-7-4-8-22-14-16/h1-8,14,17,21H,9-13H2,(H3,20,23,24)
InChIKeyJCMOUVMWFZEHPM-UHFFFAOYSA-N
XLogP0.32
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate 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

2-Phenyl-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone;hydrochloride
CID 90643557
US11365192, Example 8-7
CID 165112515
3-(5-(Benzyloxy)-2-pyridinyl)alanine
CID 385339
Benzyl 2-amino-3-(5-(benzyloxy)-2-pyridinyl)propanoate
CID 385341
2-Benzyl-4-methyl-3-oxo-N-propyl-6-[(pyridin-3-yloxy)methyl]piperazine-1-carboxamide
CID 132448220
[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 60197436
2-Phenyl-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66796621
[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-amino-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 70662791
methyl (2S)-2-amino-3-[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]propanoate
CID 70820041
[6-[(5-Benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-amino-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 72679540
2-(6-((Z)-((Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene) methyl)py-ridin-3-yloxy)-2-oxo-1-phenylethanaminium 2,2,2-trifluoroacetate
CID 86670629
[1-[6-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]pyridin-3-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 88879499

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate?
The IUPAC name of pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate (CID 174379453) is pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate.
What is the SMILES notation for pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate?
The canonical SMILES for pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate is N/C(=N\C(Cc1ccccc1)C(=O)Oc1cccnc1)NN1CCNCC1.
What is the InChIKey of pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate?
The InChIKey is JCMOUVMWFZEHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c20-19(24-25-11-9-21-10-12-25)23-17(13-15-5-2-1-3-6-15)18(26)27-16-7-4-8-22-14-16/h1-8,14,17,21H,9-13H2,(H3,20,23,24).
What are the key properties of pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate?
pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate has a molecular weight of 368.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-[[amino-(piperazin-1-ylamino)methylidene]amino]-3-phenylpropanoate is sourced from PubChem (CID 174379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).