4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde

C32H42N4O5 — CID 142756729

IUPAC4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)CNCCN2CCC(OC3CCN(CCNCC(=O)c4ccc(C=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C32H42N4O5/c37-23-25-1-5-27(6-2-25)31(39)21-33-13-19-35-15-9-29(10-16-35)41-30-11-17-36(18-12-30)20-14-34-22-32(40)28-7-3-26(24-38)4-8-28/h1-8,23-24,29-30,33-34H,9-22H2
InChIKeyBNTVEYLXUOBPBW-UHFFFAOYSA-N
MW562.71 g/mol
LogP2.50
Rot. Bonds16

About 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde

4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde (PubChem CID 142756729) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde
PubChem CID142756729
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)CNCCN2CCC(OC3CCN(CCNCC(=O)c4ccc(C=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C32H42N4O5/c37-23-25-1-5-27(6-2-25)31(39)21-33-13-19-35-15-9-29(10-16-35)41-30-11-17-36(18-12-30)20-14-34-22-32(40)28-7-3-26(24-38)4-8-28/h1-8,23-24,29-30,33-34H,9-22H2
InChIKeyBNTVEYLXUOBPBW-UHFFFAOYSA-N
XLogP2.50
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
CID 142765397
[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756251
methyl 2-[4-(4-formylphenoxy)piperidin-1-yl]acetate
CID 176886515
2-(2-morpholin-4-ylethylamino)-1-naphthalen-2-ylethanone
CID 82101636
[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68779421
[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756290
[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756018
1-[4-[1-[2-(ethylamino)ethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-2-one
CID 176576638
N,N-dimethyl-4-[[4-[2-(2-piperidin-1-ylethylamino)acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 123889956
[1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
CID 69063917
4-(1-acetylpiperidin-4-yl)oxybenzaldehyde
CID 23087524
1-[3-oxo-3-[3-[2-(2-piperidin-1-ylethylamino)acetyl]anilino]propyl]piperidine-4-carboxamide
CID 123300993

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde?
The IUPAC name of 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde (CID 142756729) is 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde.
What is the SMILES notation for 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde?
The canonical SMILES for 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde is O=Cc1ccc(C(=O)CNCCN2CCC(OC3CCN(CCNCC(=O)c4ccc(C=O)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde?
The InChIKey is BNTVEYLXUOBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c37-23-25-1-5-27(6-2-25)31(39)21-33-13-19-35-15-9-29(10-16-35)41-30-11-17-36(18-12-30)20-14-34-22-32(40)28-7-3-26(24-38)4-8-28/h1-8,23-24,29-30,33-34H,9-22H2.
What are the key properties of 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde?
4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde has a molecular weight of 562.71 g/mol, XLogP of 2.50, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[1-[2-[[2-(4-formylphenyl)-2-oxoethyl]amino]ethyl]piperidin-4-yl]oxypiperidin-1-yl]ethylamino]acetyl]benzaldehyde is sourced from PubChem (CID 142756729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).