N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide

C22H27N5O2 — CID 135875941

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccnc3)CC2)c1O
InChIInChI=1S/C22H27N5O2/c1-2-5-19-7-3-8-20(22(19)29)15-24-25-21(28)17-27-12-10-26(11-13-27)16-18-6-4-9-23-14-18/h2-4,6-9,14-15,29H,1,5,10-13,16-17H2,(H,25,28)/b24-15+
InChIKeyZRBFNISUEOSOMN-BUVRLJJBSA-N
MW393.49 g/mol
LogP1.78
Rot. Bonds8

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide (PubChem CID 135875941) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
PubChem CID135875941
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccnc3)CC2)c1O
InChIInChI=1S/C22H27N5O2/c1-2-5-19-7-3-8-20(22(19)29)15-24-25-21(28)17-27-12-10-26(11-13-27)16-18-6-4-9-23-14-18/h2-4,6-9,14-15,29H,1,5,10-13,16-17H2,(H,25,28)/b24-15+
InChIKeyZRBFNISUEOSOMN-BUVRLJJBSA-N
XLogP1.78
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]-N'-(2-pyridylmethyl)ethane-1,2-diamide
CID 135411993
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 135875942
1-{2-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-2-oxoethyl}pyridinium
CID 135576792
N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 45483056
3-oxo-3-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-N-(pyridin-3-ylmethyl)propanamide
CID 135452794
N-[(Z)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-hydroxyphenyl]ethylideneamino]pyridine-4-carboxamide
CID 136184408
N-[(Z)-1-[2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethylideneamino]pyridine-4-carboxamide
CID 136184428
N-[(Z)-1-[3-[(4-benzylpiperazin-1-yl)methyl]-2-hydroxyphenyl]ethylideneamino]pyridine-4-carboxamide
CID 136184434
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 136240270
N-[(Z)-1-[2-hydroxy-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 136499029
N-[(E)-1-[2-hydroxy-3-(1-piperidylmethyl)phenyl]ethylideneamino]pyridine-4-carboxamide
CID 135461024
N-[(E)-1-[3-(dimethylaminomethyl)-2-hydroxy-phenyl]ethylideneamino]pyridine-4-carboxamide
CID 135491418

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide (CID 135875941) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3cccnc3)CC2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide?
The InChIKey is ZRBFNISUEOSOMN-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-5-19-7-3-8-20(22(19)29)15-24-25-21(28)17-27-12-10-26(11-13-27)16-18-6-4-9-23-14-18/h2-4,6-9,14-15,29H,1,5,10-13,16-17H2,(H,25,28)/b24-15+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 135875941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).