(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide

C31H34N4O2 — CID 145478979

IUPAC(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
SMILES[H]/N=C/C(=C(/OC1Cc2ccccc2C1)C(=O)Nc1ccccc1)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C31H34N4O2/c1-23-8-7-9-24(18-23)22-34-14-16-35(17-15-34)29(21-32)30(31(36)33-27-12-3-2-4-13-27)37-28-19-25-10-5-6-11-26(25)20-28/h2-13,18,21,28,32H,14-17,19-20,22H2,1H3,(H,33,36)/b30-29-,32-21+
InChIKeyDPCXIZMEYCODHI-XFXPIHNLSA-N
MW494.64 g/mol
LogP4.80
Rot. Bonds8

About (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide

(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide (PubChem CID 145478979) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
PubChem CID145478979
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
SMILES[H]/N=C/C(=C(/OC1Cc2ccccc2C1)C(=O)Nc1ccccc1)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C31H34N4O2/c1-23-8-7-9-24(18-23)22-34-14-16-35(17-15-34)29(21-32)30(31(36)33-27-12-3-2-4-13-27)37-28-19-25-10-5-6-11-26(25)20-28/h2-13,18,21,28,32H,14-17,19-20,22H2,1H3,(H,33,36)/b30-29-,32-21+
InChIKeyDPCXIZMEYCODHI-XFXPIHNLSA-N
XLogP4.80
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 9450619
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
(Z)-3-imidazolidin-1-yl-4-imino-N-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methoxy]but-2-enamide
CID 145478271
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide?
The IUPAC name of (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide (CID 145478979) is (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide.
What is the SMILES notation for (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide?
The canonical SMILES for (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide is [H]/N=C/C(=C(/OC1Cc2ccccc2C1)C(=O)Nc1ccccc1)N1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide?
The InChIKey is DPCXIZMEYCODHI-XFXPIHNLSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-23-8-7-9-24(18-23)22-34-14-16-35(17-15-34)29(21-32)30(31(36)33-27-12-3-2-4-13-27)37-28-19-25-10-5-6-11-26(25)20-28/h2-13,18,21,28,32H,14-17,19-20,22H2,1H3,(H,33,36)/b30-29-,32-21+.
What are the key properties of (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide?
(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide is sourced from PubChem (CID 145478979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).