ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate

C23H26N4O3 — CID 22330021

IUPACethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Nc3ccc(-c4ccoc4)cc3N)c2)CC1
InChIInChI=1S/C23H26N4O3/c1-2-30-23(28)27-11-9-26(10-12-27)20-5-3-4-19(15-20)25-22-7-6-17(14-21(22)24)18-8-13-29-16-18/h3-8,13-16,25H,2,9-12,24H2,1H3
InChIKeyRXKOECVTPPMLLS-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.55
Rot. Bonds5

About ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate

ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate (PubChem CID 22330021) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
PubChem CID22330021
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(Nc3ccc(-c4ccoc4)cc3N)c2)CC1
InChIInChI=1S/C23H26N4O3/c1-2-30-23(28)27-11-9-26(10-12-27)20-5-3-4-19(15-20)25-22-7-6-17(14-21(22)24)18-8-13-29-16-18/h3-8,13-16,25H,2,9-12,24H2,1H3
InChIKeyRXKOECVTPPMLLS-UHFFFAOYSA-N
XLogP4.55
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
CID 22330089
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
ethyl 4-[3-(4-acetylpiperazin-1-yl)anilino]-5-amino-2-fluorobenzoate
CID 20600761
1-[4-[3-[2-amino-4-(trifluoromethoxy)anilino]phenyl]piperazin-1-yl]ethanone
CID 68952746
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 173102328
butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 67483581
methyl 2-[4-[3-(furan-3-yl)phenyl]piperazin-1-yl]acetate
CID 174422908
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
CID 150508917
ethyl 4-[2-(phenylcarbamoyl)-4-pyridinyl]piperazine-1-carboxylate
CID 109215966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate (CID 22330021) is ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(Nc3ccc(-c4ccoc4)cc3N)c2)CC1.
What is the InChIKey of ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate?
The InChIKey is RXKOECVTPPMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-30-23(28)27-11-9-26(10-12-27)20-5-3-4-19(15-20)25-22-7-6-17(14-21(22)24)18-8-13-29-16-18/h3-8,13-16,25H,2,9-12,24H2,1H3.
What are the key properties of ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate?
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 22330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).