N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide

C29H38N4O2 — CID 76841965

IUPACN-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1CC(NC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H38N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)19-33(29)20-27(21-10-4-1-5-11-21)31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,21-22,27H,1-2,4-7,10-13,19-20H2,(H2,30,32)(H,31,34)
InChIKeyUFJXKPOWJFVRGX-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.89
Rot. Bonds7

About N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide

N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide (PubChem CID 76841965) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide
PubChem CID76841965
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1CC(NC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H38N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)19-33(29)20-27(21-10-4-1-5-11-21)31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,21-22,27H,1-2,4-7,10-13,19-20H2,(H2,30,32)(H,31,34)
InChIKeyUFJXKPOWJFVRGX-UHFFFAOYSA-N
XLogP5.89
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide (CID 76841965) is N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide is NC1=Nc2ccc(Oc3ccccc3)cc2CN1CC(NC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide?
The InChIKey is UFJXKPOWJFVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)19-33(29)20-27(21-10-4-1-5-11-21)31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,21-22,27H,1-2,4-7,10-13,19-20H2,(H2,30,32)(H,31,34).
What are the key properties of N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide?
N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide has a molecular weight of 474.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-1-cyclohexylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 76841965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).