4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde

C14H19N3O3 — CID 108995990

IUPAC4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(NCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C14H19N3O3/c1-20-13-4-2-12(3-5-13)15-10-14(19)17-8-6-16(11-18)7-9-17/h2-5,11,15H,6-10H2,1H3
InChIKeyGZRZLCDFUZJSKT-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.41
Rot. Bonds5

About 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde

4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108995990) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
PubChem CID108995990
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(NCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C14H19N3O3/c1-20-13-4-2-12(3-5-13)15-10-14(19)17-8-6-16(11-18)7-9-17/h2-5,11,15H,6-10H2,1H3
InChIKeyGZRZLCDFUZJSKT-UHFFFAOYSA-N
XLogP0.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996019
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
2-(4-acetylanilino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 90276084
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyanilino)ethanone
CID 109004460
2-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 108502665
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
3-(4-formylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108944698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde (CID 108995990) is 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde is COc1ccc(NCC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is GZRZLCDFUZJSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-13-4-2-12(3-5-13)15-10-14(19)17-8-6-16(11-18)7-9-17/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde?
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 277.32 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).