ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate

C23H26N4O2 — CID 1192546

IUPACethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C23H26N4O2/c1-3-29-23(28)22-25-20-7-5-4-6-19(20)21(26-22)24-17-8-10-18(11-9-17)27-14-12-16(2)13-15-27/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26)
InChIKeyNNZZNPOTZHAVPJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.79
Rot. Bonds5

About ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate

ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate (PubChem CID 1192546) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate
PubChem CID1192546
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C23H26N4O2/c1-3-29-23(28)22-25-20-7-5-4-6-19(20)21(26-22)24-17-8-10-18(11-9-17)27-14-12-16(2)13-15-27/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26)
InChIKeyNNZZNPOTZHAVPJ-UHFFFAOYSA-N
XLogP4.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate (CID 1192546) is ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate?
The InChIKey is NNZZNPOTZHAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-29-23(28)22-25-20-7-5-4-6-19(20)21(26-22)24-17-8-10-18(11-9-17)27-14-12-16(2)13-15-27/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate?
ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinazoline-2-carboxylate is sourced from PubChem (CID 1192546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).